NP-MRD: Showing NP-Card for 1beta,6beta,8beta,9alpha-8-chloro-1,6-epoxy-9-brasilanol (NP0038962)

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Record Information

Version

2.0

Created at

2021-06-20 21:31:06 UTC

Updated at

2021-06-30 00:12:02 UTC

NP-MRD ID

NP0038962

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1beta,6beta,8beta,9alpha-8-chloro-1,6-epoxy-9-brasilanol

Provided By

JEOL Database JEOL Logo

Description

1,6,6-Trimethyl-2alpha-chloro-4beta-isopropyl-3abeta,7abeta-epoxyhydrindane-1beta-ol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 1beta,6beta,8beta,9alpha-8-chloro-1,6-epoxy-9-brasilanol is found in Laurencia obtusa. 1beta,6beta,8beta,9alpha-8-chloro-1,6-epoxy-9-brasilanol was first documented in 2002 (Iliopoulou, D., et al.). Based on a literature review very few articles have been published on 1,6,6-Trimethyl-2alpha-chloro-4beta-isopropyl-3abeta,7abeta-epoxyhydrindane-1beta-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123313D          

 43 45  0  0  0  0            999 V2000
   -2.0478    4.1776    2.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    3.0005    2.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9605    3.4952    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    1.7870    1.7852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2722    2.1072    0.5294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4016    0.9178    0.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3812    1.3644   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -0.2865   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    0.5103    1.1365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0162    0.4187    2.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0255    1.7033    3.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    1.1174    2.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9376    0.3700    3.9831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7797   -0.4274    4.6171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3856   -1.8103    5.5569 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -0.7682    3.4211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1454   -2.0949    2.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -0.8063    3.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    4.6155    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    3.8792    3.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    4.9708    3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    2.6562    3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    2.6714    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    4.2449    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947    3.9583    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    1.0486    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    2.9553    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    2.4242   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    2.2321   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    0.5619   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    1.6439   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -1.0935   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -0.0018   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -0.7054    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.4270    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.2547    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    1.0474    4.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -0.2960    3.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490    0.2115    5.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -2.1355    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -2.9438    3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -2.2652    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    0.1006    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  1  0  0  0
 10 11  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  4  2  1  0  0  0  0
 10  9  1  0  0  0  0
 16 17  1  0  0  0  0
 12  4  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
  6  7  1  6  0  0  0
 16 14  1  0  0  0  0
  6  8  1  0  0  0  0
 14 13  1  0  0  0  0
 16 18  1  1  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
 12 10  1  0  0  0  0
  2  3  1  0  0  0  0
  4 26  1  6  0  0  0
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  5 28  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 14 39  1  1  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
  2 22  1  1  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
 18 43  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
M  END

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.0478    4.1776    2.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    3.0005    2.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9605    3.4952    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    1.7870    1.7852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2722    2.1072    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016    0.9178    0.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3812    1.3644   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -0.2865   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    0.5103    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    0.4187    2.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0255    1.7033    3.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    1.1174    2.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9376    0.3700    3.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   -0.4274    4.6171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3856   -1.8103    5.5569 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -0.7682    3.4211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1454   -2.0949    2.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -0.8063    3.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    4.6155    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    3.8792    3.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    4.9708    3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    2.6562    3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    2.6714    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    4.2449    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947    3.9583    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    1.0486    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    2.9553    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    2.4242   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    2.2321   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    0.5619   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    1.6439   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -1.0935   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -0.0018   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -0.7054    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.4270    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.2547    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    1.0474    4.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -0.2960    3.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490    0.2115    5.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -2.1355    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -2.9438    3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -2.2652    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    0.1006    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  1
 10 11  1  1
  4  5  1  0
  5  6  1  0
  6  9  1  0
  4  2  1  0
 10  9  1  0
 16 17  1  0
 12  4  1  0
 14 15  1  0
 10 16  1  0
  6  7  1  6
 16 14  1  0
  6  8  1  0
 14 13  1  0
 16 18  1  1
 13 12  1  0
  2  1  1  0
 12 10  1  0
  2  3  1  0
  4 26  1  6
  5 27  1  0
  5 28  1  0
  9 35  1  0
  9 36  1  0
 14 39  1  1
 13 37  1  0
 13 38  1  0
  2 22  1  1
 17 40  1  0
 17 41  1  0
 17 42  1  0
  7 29  1  0
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  7 31  1  0
  8 32  1  0
  8 33  1  0
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 18 43  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
M  END


  Mrv1652306202123313D          

 43 45  0  0  0  0            999 V2000
   -2.0478    4.1776    2.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    3.0005    2.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9605    3.4952    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    1.7870    1.7852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2722    2.1072    0.5294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4016    0.9178    0.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3812    1.3644   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -0.2865   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    0.5103    1.1365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0162    0.4187    2.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0255    1.7033    3.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    1.1174    2.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9376    0.3700    3.9831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7797   -0.4274    4.6171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3856   -1.8103    5.5569 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -0.7682    3.4211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1454   -2.0949    2.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -0.8063    3.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    4.6155    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    3.8792    3.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    4.9708    3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    2.6562    3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    2.6714    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    4.2449    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947    3.9583    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    1.0486    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    2.9553    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    2.4242   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    2.2321   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    0.5619   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    1.6439   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -1.0935   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -0.0018   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -0.7054    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.4270    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.2547    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    1.0474    4.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -0.2960    3.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490    0.2115    5.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -2.1355    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -2.9438    3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -2.2652    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    0.1006    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  1  0  0  0
 10 11  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  4  2  1  0  0  0  0
 10  9  1  0  0  0  0
 16 17  1  0  0  0  0
 12  4  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
  6  7  1  6  0  0  0
 16 14  1  0  0  0  0
  6  8  1  0  0  0  0
 14 13  1  0  0  0  0
 16 18  1  1  0  0  0
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  2  1  1  0  0  0  0
 12 10  1  0  0  0  0
  2  3  1  0  0  0  0
  4 26  1  6  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 14 39  1  1  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
  2 22  1  1  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
 18 43  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038962

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C([H])([H])[H])[C@]([H])(Cl)C([H])([H])[C@@]23O[C@@]12C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H25ClO2/c1-9(2)10-6-12(3,4)8-15-13(5,17)11(16)7-14(10,15)18-15/h9-11,17H,6-8H2,1-5H3/t10-,11-,13+,14+,15+/m1/s1

> <INCHI_KEY>
ZXBCSPUAOMNNKQ-MFHWUAJNSA-N

> <FORMULA>
C15H25ClO2

> <MOLECULAR_WEIGHT>
272.81

> <EXACT_MASS>
272.1543077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
30.103503478594355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,6S,7R,8R)-8-chloro-4,4,7-trimethyl-2-(propan-2-yl)-10-oxatricyclo[4.3.1.0^{1,6}]decan-7-ol

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.1615910956666666

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.888144113460505

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7225257647723753

> <JCHEM_POLAR_SURFACE_AREA>
32.76

> <JCHEM_REFRACTIVITY>
72.0616

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6S,7R,8R)-8-chloro-2-isopropyl-4,4,7-trimethyl-10-oxatricyclo[4.3.1.0^{1,6}]decan-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.0478    4.1776    2.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    3.0005    2.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9605    3.4952    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    1.7870    1.7852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2722    2.1072    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016    0.9178    0.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3812    1.3644   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -0.2865   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    0.5103    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    0.4187    2.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0255    1.7033    3.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    1.1174    2.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9376    0.3700    3.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   -0.4274    4.6171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3856   -1.8103    5.5569 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -0.7682    3.4211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1454   -2.0949    2.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -0.8063    3.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    4.6155    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    3.8792    3.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    4.9708    3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    2.6562    3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    2.6714    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    4.2449    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947    3.9583    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    1.0486    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    2.9553    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    2.4242   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    2.2321   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    0.5619   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    1.6439   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -1.0935   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -0.0018   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -0.7054    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.4270    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.2547    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    1.0474    4.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -0.2960    3.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490    0.2115    5.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -2.1355    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -2.9438    3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -2.2652    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    0.1006    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  1
 10 11  1  1
  4  5  1  0
  5  6  1  0
  6  9  1  0
  4  2  1  0
 10  9  1  0
 16 17  1  0
 12  4  1  0
 14 15  1  0
 10 16  1  0
  6  7  1  6
 16 14  1  0
  6  8  1  0
 14 13  1  0
 16 18  1  1
 13 12  1  0
  2  1  1  0
 12 10  1  0
  2  3  1  0
  4 26  1  6
  5 27  1  0
  5 28  1  0
  9 35  1  0
  9 36  1  0
 14 39  1  1
 13 37  1  0
 13 38  1  0
  2 22  1  1
 17 40  1  0
 17 41  1  0
 17 42  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 18 43  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.048   4.178   2.794  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.916   3.001   2.341  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.961   3.495   1.334  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.116   1.787   1.785  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.272   2.107   0.529  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.402   0.918   0.039  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.381   1.364  -1.212  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.276  -0.287  -0.357  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.611   0.510   1.137  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.016   0.419   2.493  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.026   1.703   3.164  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.291   1.117   2.850  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.938   0.370   3.983  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.780  -0.427   4.617  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -1.386  -1.810   5.557  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       0.178  -0.768   3.421  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.145  -2.095   2.733  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.538  -0.806   3.854  0.00  0.00           O+0
HETATM   19  H   UNK     0      -1.485   4.615   1.965  0.00  0.00           H+0
HETATM   20  H   UNK     0      -1.341   3.879   3.573  0.00  0.00           H+0
HETATM   21  H   UNK     0      -2.674   4.971   3.218  0.00  0.00           H+0
HETATM   22  H   UNK     0      -3.471   2.656   3.223  0.00  0.00           H+0
HETATM   23  H   UNK     0      -4.595   2.671   0.991  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.613   4.245   1.795  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.495   3.958   0.458  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.869   1.049   1.477  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.608   2.955   0.736  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.936   2.424  -0.284  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.015   2.232  -0.996  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.031   0.562  -1.579  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.298   1.644  -2.025  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.666  -1.093  -0.777  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.016  -0.002  -1.113  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.819  -0.705   0.496  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.105  -0.427   0.860  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.417   1.255   1.187  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.393   1.047   4.712  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.714  -0.296   3.590  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.249   0.212   5.334  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.184  -2.135   2.389  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.040  -2.944   3.400  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.502  -2.265   1.867  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.779   0.101   4.118  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    4    1    3   22                                             
CONECT    3    2   23   24   25                                             
CONECT    4    5    2   12   26                                             
CONECT    5    4    6   27   28                                             
CONECT    6    5    9    7    8                                             
CONECT    7    6   29   30   31                                             
CONECT    8    6   32   33   34                                             
CONECT    9    6   10   35   36                                             
CONECT   10   11    9   16   12                                             
CONECT   11   12   10                                                       
CONECT   12   11    4   13   10                                             
CONECT   13   14   12   37   38                                             
CONECT   14   15   16   13   39                                             
CONECT   15   14                                                            
CONECT   16   17   10   14   18                                             
CONECT   17   16   40   41   42                                             
CONECT   18   16   43                                                       
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    2                                                            
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    5                                                            
CONECT   29    7                                                            
CONECT   30    7                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

RDKit          3D

43 45  0  0  0  0  0  0  0  0999 V2000
   -2.0478    4.1776    2.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    3.0005    2.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9605    3.4952    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    1.7870    1.7852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2722    2.1072    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016    0.9178    0.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3812    1.3644   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -0.2865   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    0.5103    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    0.4187    2.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0255    1.7033    3.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    1.1174    2.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9376    0.3700    3.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   -0.4274    4.6171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3856   -1.8103    5.5569 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -0.7682    3.4211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1454   -2.0949    2.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -0.8063    3.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    4.6155    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    3.8792    3.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    4.9708    3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    2.6562    3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    2.6714    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    4.2449    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947    3.9583    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    1.0486    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    2.9553    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    2.4242   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    2.2321   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    0.5619   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    1.6439   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -1.0935   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -0.0018   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -0.7054    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.4270    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.2547    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    1.0474    4.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -0.2960    3.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490    0.2115    5.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -2.1355    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -2.9438    3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -2.2652    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    0.1006    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  1
 10 11  1  1
  4  5  1  0
  5  6  1  0
  6  9  1  0
  4  2  1  0
 10  9  1  0
 16 17  1  0
 12  4  1  0
 14 15  1  0
 10 16  1  0
  6  7  1  6
 16 14  1  0
  6  8  1  0
 14 13  1  0
 16 18  1  1
 13 12  1  0
  2  1  1  0
 12 10  1  0
  2  3  1  0
  4 26  1  6
  5 27  1  0
  5 28  1  0
  9 35  1  0
  9 36  1  0
 14 39  1  1
 13 37  1  0
 13 38  1  0
  2 22  1  1
 17 40  1  0
 17 41  1  0
 17 42  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 18 43  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
1,6,6-Trimethyl-2a-chloro-4b-isopropyl-3abeta,7abeta-epoxyhydrindane-1b-ol	Generator
1,6,6-Trimethyl-2α-chloro-4β-isopropyl-3abeta,7abeta-epoxyhydrindane-1β-ol	Generator

Chemical Formula

C₁₅H₂₅ClO₂

Average Mass

272.8100 Da

Monoisotopic Mass

272.15431 Da

IUPAC Name

(1S,2R,6S,7R,8R)-8-chloro-4,4,7-trimethyl-2-(propan-2-yl)-10-oxatricyclo[4.3.1.0^{1,6}]decan-7-ol

Traditional Name

(1S,2R,6S,7R,8R)-8-chloro-2-isopropyl-4,4,7-trimethyl-10-oxatricyclo[4.3.1.0^{1,6}]decan-7-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C([H])([H])[H])[C@]([H])(Cl)C([H])([H])[C@@]23O[C@@]12C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H25ClO2/c1-9(2)10-6-12(3,4)8-15-13(5,17)11(16)7-14(10,15)18-15/h9-11,17H,6-8H2,1-5H3/t10-,11-,13+,14+,15+/m1/s1

InChI Key

ZXBCSPUAOMNNKQ-MFHWUAJNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Laurencia obtusa	JEOL database	Iliopoulou, D., et al, Org. Lett. 4, 3263 (2002)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Brasilane sesquiterpenoid
Sesquiterpenoid
Oxepane
Oxane
Tertiary alcohol
Cyclic alcohol
Halohydrin
Chlorohydrin
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.55	ALOGPS
logP	3.16	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.89	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	72.06 m³·mol⁻¹	ChemAxon
Polarizability	30.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29213129

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101200659

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Iliopoulou, D., et al. (2002). Iliopoulou, D., et al, Org. Lett. 4, 3263 (2002). Org. Lett..

Showing NP-Card for 1beta,6beta,8beta,9alpha-8-chloro-1,6-epoxy-9-brasilanol (NP0038962)

MOL for NP0038962 (1beta,6beta,8beta,9alpha-8-chloro-1,6-epoxy-9-brasilanol)

3D MOL for NP0038962 (1beta,6beta,8beta,9alpha-8-chloro-1,6-epoxy-9-brasilanol)

3D SDF for NP0038962 (1beta,6beta,8beta,9alpha-8-chloro-1,6-epoxy-9-brasilanol)

3D-SDF for NP0038962 (1beta,6beta,8beta,9alpha-8-chloro-1,6-epoxy-9-brasilanol)

PDB for NP0038962 (1beta,6beta,8beta,9alpha-8-chloro-1,6-epoxy-9-brasilanol)

3D PDB for NP0038962 (1beta,6beta,8beta,9alpha-8-chloro-1,6-epoxy-9-brasilanol)

SMILES for NP0038962 (1beta,6beta,8beta,9alpha-8-chloro-1,6-epoxy-9-brasilanol)

INCHI for NP0038962 (1beta,6beta,8beta,9alpha-8-chloro-1,6-epoxy-9-brasilanol)

Structure for NP0038962 (1beta,6beta,8beta,9alpha-8-chloro-1,6-epoxy-9-brasilanol)

3D Structure for NP0038962 (1beta,6beta,8beta,9alpha-8-chloro-1,6-epoxy-9-brasilanol)