NP-MRD: Showing NP-Card for 2-ene-1-one-8beta,14beta-epoxy-13,15-abiatene-16,12-olide (NP0027244)

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Record Information

Version

1.0

Created at

2021-06-19 18:55:31 UTC

Updated at

2021-06-29 23:53:15 UTC

NP-MRD ID

NP0027244

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-ene-1-one-8beta,14beta-epoxy-13,15-abiatene-16,12-olide

Provided By

JEOL Database JEOL Logo

Description

2-ene-1-one-8beta,14beta-epoxy-13,15-abiatene-16,12-olide is found in Suregada multiflora. It was first documented in 2004 (Choudhary, M. I., et al.). Based on a literature review very few articles have been published on (1S,3R,8R,10S,11R,16R)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.0¹,³.0⁴,⁸.0¹¹,¹⁶]Octadeca-4,13-diene-6,12-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120553D          

 48 52  0  0  0  0            999 V2000
    1.0904    0.8575   -5.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    1.2386   -4.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    1.1047   -3.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    1.5625   -2.4266 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6189    0.4598   -1.4147 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3906    0.0135   -0.5562 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0964   -0.0001   -1.3934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2058   -0.2069   -0.6704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3126    0.6366    0.5851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1168    0.3627    1.5095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3350    0.8844    2.9783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2491   -0.1194    3.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231    2.2614    3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739    0.9221    3.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789    0.6474    3.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494    0.3513    1.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996   -0.1744    1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    0.7868    0.8204 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3764    2.3079    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -0.9304   -2.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    0.4478   -2.8592 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4324    1.8731   -3.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    1.7686   -4.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804    2.0497   -5.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    1.7403   -6.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    0.3879   -5.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    0.1470   -6.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    2.4883   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3018   -1.2674   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3682    1.6974    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501   -0.7349    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345   -0.2009    3.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    0.1882    4.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -1.1235    3.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    3.0456    2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0781    0.6274    3.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3638    2.5693    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8453    0.8000   -3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 14 11  1  0  0  0  0
  3  2  2  0  0  0  0
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 23 24  2  0  0  0  0
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 11 12  1  1  0  0  0
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  6 31  1  1  0  0  0
 18 16  1  0  0  0  0
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 21 20  1  0  0  0  0
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  4  5  1  0  0  0  0
 18 19  1  6  0  0  0
  4  3  1  0  0  0  0
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  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
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  8 33  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  1 25  1  0  0  0  0
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 12 37  1  0  0  0  0
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 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.0904    0.8575   -5.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    1.2386   -4.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    1.1047   -3.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    1.5625   -2.4266 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6189    0.4598   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    0.0135   -0.5562 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0964   -0.0001   -1.3934 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3494    0.3513    1.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996   -0.1744    1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    0.7868    0.8204 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3764    2.3079    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -0.9304   -2.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4324    1.8731   -3.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    1.7686   -4.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804    2.0497   -5.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    1.7403   -6.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    0.3879   -5.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    0.1470   -6.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    2.4883   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9900   -0.4193   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -1.0378   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8453    0.8000   -3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192120553D          

 48 52  0  0  0  0            999 V2000
    1.0904    0.8575   -5.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    1.2386   -4.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0964   -0.0001   -1.3934 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1789    0.6474    3.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494    0.3513    1.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996   -0.1744    1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    0.7868    0.8204 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3764    2.3079    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4324    1.8731   -3.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    1.7686   -4.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6173    2.7168   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 10  1  0  0  0  0
  6 31  1  1  0  0  0
 18 16  1  0  0  0  0
 11 13  1  0  0  0  0
  6  5  1  0  0  0  0
 21 20  1  0  0  0  0
 21  3  1  0  0  0  0
  4 28  1  1  0  0  0
  4  5  1  0  0  0  0
 18 19  1  6  0  0  0
  4  3  1  0  0  0  0
 10 36  1  1  0  0  0
 18 10  1  0  0  0  0
 16 17  2  0  0  0  0
 21 48  1  6  0  0  0
 15 44  1  0  0  0  0
 14 43  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027244

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]34O[C@]3([H])C3=C(C(=O)O[C@]3([H])C([H])([H])[C@@]4([H])[C@@]2(C1=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O4/c1-10-15-11(23-17(10)22)9-13-19(4)12(5-8-20(13)16(15)24-20)18(2,3)7-6-14(19)21/h6-7,11-13,16H,5,8-9H2,1-4H3/t11-,12-,13+,16-,19-,20+/m1/s1

> <INCHI_KEY>
WBIBIWFRZZOHCY-CDDCSLGMSA-N

> <FORMULA>
C20H24O4

> <MOLECULAR_WEIGHT>
328.408

> <EXACT_MASS>
328.167459253

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.63567647732589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,8R,10S,11R,16R)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.0^{1,3}.0^{4,8}.0^{11,16}]octadeca-4,13-diene-6,12-dione

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.3174741666666656

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.049030542624287

> <JCHEM_PKA_STRONGEST_BASIC>
-4.190074302116708

> <JCHEM_POLAR_SURFACE_AREA>
55.9

> <JCHEM_REFRACTIVITY>
89.20989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,8R,10S,11R,16R)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.0^{1,3}.0^{4,8}.0^{11,16}]octadeca-4,13-diene-6,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.0904    0.8575   -5.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    1.2386   -4.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    1.1047   -3.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    1.5625   -2.4266 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6189    0.4598   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    0.0135   -0.5562 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0964   -0.0001   -1.3934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2058   -0.2069   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    0.6366    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    0.3627    1.5095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3350    0.8844    2.9783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2491   -0.1194    3.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231    2.2614    3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739    0.9221    3.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789    0.6474    3.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494    0.3513    1.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996   -0.1744    1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    0.7868    0.8204 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3764    2.3079    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -0.9304   -2.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    0.4478   -2.8592 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4324    1.8731   -3.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    1.7686   -4.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804    2.0497   -5.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    1.7403   -6.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    0.3879   -5.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    0.1470   -6.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    2.4883   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679    0.7680   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900   -0.4193   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -1.0378   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018   -1.2674   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528    0.0255   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    0.3855    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682    1.6974    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501   -0.7349    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345   -0.2009    3.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    0.1882    4.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -1.1235    3.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    3.0456    2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    2.5927    4.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    2.2288    2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173    1.1499    4.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    0.6274    3.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    2.8516    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    2.5693    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    2.7168   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    0.8000   -3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  2  0
 15 16  1  0
 14 11  1  0
  3  2  2  0
  2 23  1  0
 23 22  1  0
 22  4  1  0
  7 21  1  0
  7 20  1  6
 18  6  1  0
 10  9  1  0
  9  8  1  0
  2  1  1  0
  8  7  1  0
 23 24  2  0
  6  7  1  0
 11 12  1  1
 11 10  1  0
  6 31  1  1
 18 16  1  0
 11 13  1  0
  6  5  1  0
 21 20  1  0
 21  3  1  0
  4 28  1  1
  4  5  1  0
 18 19  1  6
  4  3  1  0
 10 36  1  1
 18 10  1  0
 16 17  2  0
 21 48  1  6
 15 44  1  0
 14 43  1  0
  9 34  1  0
  9 35  1  0
  8 32  1  0
  8 33  1  0
  5 29  1  0
  5 30  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.090   0.858  -5.926  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.707   1.239  -4.638  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.277   1.105  -3.384  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.304   1.563  -2.427  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.619   0.460  -1.415  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.391   0.014  -0.556  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.096  -0.000  -1.393  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.206  -0.207  -0.670  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.313   0.637   0.585  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.117   0.363   1.510  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.335   0.884   2.978  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.249  -0.119   3.729  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.023   2.261   3.070  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.974   0.922   3.743  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.179   0.647   3.230  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.349   0.351   1.787  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.400  -0.174   1.428  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.231   0.787   0.820  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.376   2.308   0.638  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.170  -0.930  -2.497  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.094   0.448  -2.859  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.432   1.873  -3.240  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.074   1.769  -4.550  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.780   2.050  -5.500  0.00  0.00           O+0
HETATM   25  H   UNK     0       0.949   1.740  -6.558  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.112   0.388  -5.783  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.727   0.147  -6.463  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.987   2.488  -1.941  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.468   0.768  -0.797  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.990  -0.419  -1.963  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.580  -1.038  -0.289  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.302  -1.267  -0.404  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.053   0.026  -1.327  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.256   0.386   1.081  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.368   1.697   0.318  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.050  -0.735   1.604  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.235  -0.201   3.258  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.413   0.188   4.769  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.809  -1.123   3.753  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.490   3.046   2.531  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.104   2.593   4.113  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.044   2.229   2.672  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.917   1.150   4.807  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.078   0.627   3.835  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.322   2.852   1.583  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.364   2.569   0.243  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.617   2.717  -0.034  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.845   0.800  -3.274  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3   23    1                                                  
CONECT    3    2   21    4                                                  
CONECT    4   22   28    5    3                                             
CONECT    5    6    4   29   30                                             
CONECT    6   18    7   31    5                                             
CONECT    7   21   20    8    6                                             
CONECT    8    9    7   32   33                                             
CONECT    9   10    8   34   35                                             
CONECT   10    9   11   36   18                                             
CONECT   11   14   12   10   13                                             
CONECT   12   11   37   38   39                                             
CONECT   13   11   40   41   42                                             
CONECT   14   15   11   43                                                  
CONECT   15   14   16   44                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18    6   16   19   10                                             
CONECT   19   18   45   46   47                                             
CONECT   20    7   21                                                       
CONECT   21    7   20    3   48                                             
CONECT   22   23    4                                                       
CONECT   23    2   22   24                                                  
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   21                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

RDKit          3D

48 52  0  0  0  0  0  0  0  0999 V2000
    1.0904    0.8575   -5.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    1.2386   -4.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    1.1047   -3.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    1.5625   -2.4266 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6189    0.4598   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    0.0135   -0.5562 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0964   -0.0001   -1.3934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2058   -0.2069   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    0.6366    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    0.3627    1.5095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3350    0.8844    2.9783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2491   -0.1194    3.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231    2.2614    3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739    0.9221    3.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789    0.6474    3.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494    0.3513    1.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996   -0.1744    1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    0.7868    0.8204 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3764    2.3079    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -0.9304   -2.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    0.4478   -2.8592 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4324    1.8731   -3.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    1.7686   -4.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804    2.0497   -5.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    1.7403   -6.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    0.3879   -5.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    0.1470   -6.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    2.4883   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679    0.7680   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900   -0.4193   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -1.0378   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018   -1.2674   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528    0.0255   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    0.3855    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682    1.6974    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501   -0.7349    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345   -0.2009    3.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    0.1882    4.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -1.1235    3.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    3.0456    2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    2.5927    4.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    2.2288    2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173    1.1499    4.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    0.6274    3.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    2.8516    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    2.5693    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    2.7168   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    0.8000   -3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  2  0
 15 16  1  0
 14 11  1  0
  3  2  2  0
  2 23  1  0
 23 22  1  0
 22  4  1  0
  7 21  1  0
  7 20  1  6
 18  6  1  0
 10  9  1  0
  9  8  1  0
  2  1  1  0
  8  7  1  0
 23 24  2  0
  6  7  1  0
 11 12  1  1
 11 10  1  0
  6 31  1  1
 18 16  1  0
 11 13  1  0
  6  5  1  0
 21 20  1  0
 21  3  1  0
  4 28  1  1
  4  5  1  0
 18 19  1  6
  4  3  1  0
 10 36  1  1
 18 10  1  0
 16 17  2  0
 21 48  1  6
 15 44  1  0
 14 43  1  0
  9 34  1  0
  9 35  1  0
  8 32  1  0
  8 33  1  0
  5 29  1  0
  5 30  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₄

Average Mass

328.4080 Da

Monoisotopic Mass

328.16746 Da

IUPAC Name

(1S,3R,8R,10S,11R,16R)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.0^{1,3}.0^{4,8}.0^{11,16}]octadeca-4,13-diene-6,12-dione

Traditional Name

(1S,3R,8R,10S,11R,16R)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.0^{1,3}.0^{4,8}.0^{11,16}]octadeca-4,13-diene-6,12-dione

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]34O[C@]3([H])C3=C(C(=O)O[C@]3([H])C([H])([H])[C@@]4([H])[C@@]2(C1=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H24O4/c1-10-15-11(23-17(10)22)9-13-19(4)12(5-8-20(13)16(15)24-20)18(2,3)7-6-14(19)21/h6-7,11-13,16H,5,8-9H2,1-4H3/t11-,12-,13+,16-,19-,20+/m1/s1

InChI Key

WBIBIWFRZZOHCY-CDDCSLGMSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Suregada multiflora	JEOL database	Choudhary, M. I., et al, Tetrahedron 60, 7933 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Cyclohexenone
Oxepane
2-furanone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ketone
Lactone
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Organic oxide
Aldehyde
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
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	2.78	ALOGPS
logP	3.32	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.05	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.9 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.21 m³·mol⁻¹	ChemAxon
Polarizability	35.64 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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

9476875

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11301899

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Choudhary, M. I., et al. (2004). Choudhary, M. I., et al, Tetrahedron 60, 7933 (2004). Tetrahedron.

Showing NP-Card for 2-ene-1-one-8beta,14beta-epoxy-13,15-abiatene-16,12-olide (NP0027244)

MOL for NP0027244 (2-ene-1-one-8beta,14beta-epoxy-13,15-abiatene-16,12-olide)

3D MOL for NP0027244 (2-ene-1-one-8beta,14beta-epoxy-13,15-abiatene-16,12-olide)

3D SDF for NP0027244 (2-ene-1-one-8beta,14beta-epoxy-13,15-abiatene-16,12-olide)

3D-SDF for NP0027244 (2-ene-1-one-8beta,14beta-epoxy-13,15-abiatene-16,12-olide)

PDB for NP0027244 (2-ene-1-one-8beta,14beta-epoxy-13,15-abiatene-16,12-olide)

3D PDB for NP0027244 (2-ene-1-one-8beta,14beta-epoxy-13,15-abiatene-16,12-olide)

SMILES for NP0027244 (2-ene-1-one-8beta,14beta-epoxy-13,15-abiatene-16,12-olide)

INCHI for NP0027244 (2-ene-1-one-8beta,14beta-epoxy-13,15-abiatene-16,12-olide)

Structure for NP0027244 (2-ene-1-one-8beta,14beta-epoxy-13,15-abiatene-16,12-olide)

3D Structure for NP0027244 (2-ene-1-one-8beta,14beta-epoxy-13,15-abiatene-16,12-olide)