NP-MRD: Showing NP-Card for Octalin (NP0006629)

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Record Information

Version

2.0

Created at

2020-12-09 03:35:24 UTC

Updated at

2021-07-15 16:55:21 UTC

NP-MRD ID

NP0006629

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Octalin

Provided By

NPAtlas

Description

(1S,4aS)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene, also known as 8,10-dimethyl-1-octalin, belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms. Octalin is found in Streptomyces avermitilis. Octalin was first documented in 2006 (PMID: 17080683). Based on a literature review very few articles have been published on (1S,4aS)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene (PMID: 16787064).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118293D          

 32 33  0  0  0  0            999 V2000
    2.3702    1.2721   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.0632   -0.6816 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0004   -0.4698    0.6229 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0551   -1.3523    1.3516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3678   -1.2746    1.0325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7882   -0.6142   -0.2211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8694   -1.6281   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364   -0.1310   -0.0649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3560    1.0820    0.7896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2087    2.0068    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    1.7599    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    0.5042   -0.6850 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3244    0.9043   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    1.8598   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638    1.8777   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -0.6797   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912    0.4193    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -0.9763    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -2.4139    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -1.1982    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -0.7562    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -2.3040    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -2.5065   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -1.9185   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -1.2146   -2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    0.0122   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697   -0.9638    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    0.8418    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    1.6440    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    2.9566    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    2.5028    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    0.6951   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  7  1  6  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  6  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  6  0  0  0
M  END

     RDKit          3D

 32 33  0  0  0  0  0  0  0  0999 V2000
    2.3702    1.2721   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.0632   -0.6816 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0004   -0.4698    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -1.3523    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -1.2746    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -0.6142   -0.2211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8694   -1.6281   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364   -0.1310   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560    1.0820    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    2.0068    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    1.7599    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    0.5042   -0.6850 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3244    0.9043   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    1.8598   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638    1.8777   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -0.6797   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912    0.4193    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -0.9763    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -2.4139    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -1.1982    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -0.7562    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -2.3040    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -2.5065   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -1.9185   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -1.2146   -2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    0.0122   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697   -0.9638    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    0.8418    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    1.6440    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    2.9566    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    2.5028    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    0.6951   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  2  1  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  6
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  6
M  END


  Mrv1652306242118293D          

 32 33  0  0  0  0            999 V2000
    2.3702    1.2721   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.0632   -0.6816 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0004   -0.4698    0.6229 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0551   -1.3523    1.3516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3678   -1.2746    1.0325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7882   -0.6142   -0.2211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8694   -1.6281   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364   -0.1310   -0.0649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3560    1.0820    0.7896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2087    2.0068    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    1.7599    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    0.5042   -0.6850 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3244    0.9043   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    1.8598   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638    1.8777   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -0.6797   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912    0.4193    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -0.9763    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -2.4139    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -1.1982    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -0.7562    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -2.3040    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -2.5065   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -1.9185   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -1.2146   -2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    0.0122   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697   -0.9638    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    0.8418    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    1.6440    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    2.9566    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    2.5028    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    0.6951   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  6  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
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  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0006629

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H20/c1-10-6-5-9-12(2)8-4-3-7-11(10)12/h3,7,10-11H,4-6,8-9H2,1-2H3/t10-,11-,12+/m0/s1

> <INCHI_KEY>
HDVGBFCTHLFNEE-ASKATJPDSA-N

> <FORMULA>
C12H20

> <MOLECULAR_WEIGHT>
164.292

> <EXACT_MASS>
164.156500644

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
20.71735741817865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4aS,8aR)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
3.8920061696666677

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
54.2433

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,8aR)-1,4a-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 32 33  0  0  0  0  0  0  0  0999 V2000
    2.3702    1.2721   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.0632   -0.6816 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0004   -0.4698    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -1.3523    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -1.2746    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -0.6142   -0.2211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8694   -1.6281   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364   -0.1310   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560    1.0820    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    2.0068    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    1.7599    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    0.5042   -0.6850 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3244    0.9043   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    1.8598   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638    1.8777   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -0.6797   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912    0.4193    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -0.9763    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -2.4139    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -1.1982    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -0.7562    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -2.3040    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -2.5065   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -1.9185   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -1.2146   -2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    0.0122   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697   -0.9638    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    0.8418    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    1.6440    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    2.9566    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    2.5028    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    0.6951   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  2  1  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  6
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  6
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       2.370   1.272  -1.071  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.520   0.063  -0.682  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.000  -0.470   0.623  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.055  -1.352   1.352  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.368  -1.275   1.032  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.788  -0.614  -0.221  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.869  -1.628  -1.350  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.236  -0.131  -0.065  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.356   1.082   0.790  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.209   2.007   0.694  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.101   1.760   0.033  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.090   0.504  -0.685  0.00  0.00           C+0
HETATM   13  H   UNK     0       3.324   0.904  -1.510  0.00  0.00           H+0
HETATM   14  H   UNK     0       2.657   1.860  -0.170  0.00  0.00           H+0
HETATM   15  H   UNK     0       1.864   1.878  -1.841  0.00  0.00           H+0
HETATM   16  H   UNK     0       1.709  -0.680  -1.488  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.291   0.419   1.253  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.985  -0.976   0.425  0.00  0.00           H+0
HETATM   19  H   UNK     0       1.408  -2.414   1.199  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.236  -1.198   2.456  0.00  0.00           H+0
HETATM   21  H   UNK     0      -0.902  -0.756   1.886  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.840  -2.304   1.050  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.426  -2.506  -0.940  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.103  -1.919  -1.740  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.448  -1.215  -2.226  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.725   0.012  -1.040  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.770  -0.964   0.442  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.510   0.842   1.861  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.264   1.644   0.463  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.296   2.957   1.209  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.678   2.503   0.026  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.181   0.695  -1.766  0.00  0.00           H+0
CONECT    1    2   13   14   15                                             
CONECT    2    1    3   12   16                                             
CONECT    3    2    4   17   18                                             
CONECT    4    3    5   19   20                                             
CONECT    5    4    6   21   22                                             
CONECT    6    5    7    8   12                                             
CONECT    7    6   23   24   25                                             
CONECT    8    6    9   26   27                                             
CONECT    9    8   10   28   29                                             
CONECT   10    9   11   30                                                  
CONECT   11   10   12   31                                                  
CONECT   12   11    2    6   32                                             
CONECT   13    1                                                            
CONECT   14    1                                                            
CONECT   15    1                                                            
CONECT   16    2                                                            
CONECT   17    3                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    4                                                            
CONECT   21    5                                                            
CONECT   22    5                                                            
CONECT   23    7                                                            
CONECT   24    7                                                            
CONECT   25    7                                                            
CONECT   26    8                                                            
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29    9                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

RDKit          3D

32 33  0  0  0  0  0  0  0  0999 V2000
    2.3702    1.2721   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.0632   -0.6816 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0004   -0.4698    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -1.3523    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -1.2746    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -0.6142   -0.2211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8694   -1.6281   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364   -0.1310   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560    1.0820    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    2.0068    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    1.7599    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    0.5042   -0.6850 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3244    0.9043   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    1.8598   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638    1.8777   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -0.6797   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912    0.4193    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -0.9763    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -2.4139    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -1.1982    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -0.7562    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -2.3040    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -2.5065   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -1.9185   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -1.2146   -2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    0.0122   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697   -0.9638    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    0.8418    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    1.6440    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    2.9566    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    2.5028    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    0.6951   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  2  1  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  6
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
8,10-Dimethyl-1-octalin	MeSH
(8S,9S,10S)-8,10-Dimethyl-1-octalin	MeSH

Chemical Formula

C₁₂H₂₀

Average Mass

164.2920 Da

Monoisotopic Mass

164.15650 Da

IUPAC Name

(1S,4aS,8aR)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene

Traditional Name

(1S,4aS,8aR)-1,4a-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene

CAS Registry Number

Not Available

SMILES

C[C@H]1CCC[C@@]2(C)CCC=CC12

InChI Identifier

InChI=1S/C12H20/c1-10-6-5-9-12(2)8-4-3-7-11(10)12/h3,7,10-11H,4-6,8-9H2,1-2H3/t10-,11?,12+/m0/s1

InChI Key

HDVGBFCTHLFNEE-ASKATJPDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Streptomyces avermitilis	NPAtlas	17080683

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Polycyclic hydrocarbons

Sub Class

Not Available

Direct Parent

Polycyclic hydrocarbons

Alternative Parents

Substituents

Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

ortho-fused bicyclic hydrocarbon (CHEBI:61680 )

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	4.71	ALOGPS
logP	3.89	ChemAxon
logS	-5.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	54.24 m³·mol⁻¹	ChemAxon
Polarizability	20.72 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA002222

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17600422

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16667386

PDB ID

Not Available

ChEBI ID

61680

Good Scents ID

Not Available

References

General References

Cane DE, He X, Kobayashi S, Omura S, Ikeda H: Geosmin biosynthesis in Streptomyces avermitilis. Molecular cloning, expression, and mechanistic study of the germacradienol/geosmin synthase. J Antibiot (Tokyo). 2006 Aug;59(8):471-9. doi: 10.1038/ja.2006.66. [PubMed:17080683 ]
Jiang J, He X, Cane DE: Geosmin biosynthesis. Streptomyces coelicolor germacradienol/germacrene D synthase converts farnesyl diphosphate to geosmin. J Am Chem Soc. 2006 Jun 28;128(25):8128-9. doi: 10.1021/ja062669x. [PubMed:16787064 ]

Showing NP-Card for Octalin (NP0006629)

MOL for NP0006629 (Octalin)

3D MOL for NP0006629 (Octalin)

3D SDF for NP0006629 (Octalin)

3D-SDF for NP0006629 (Octalin)

PDB for NP0006629 (Octalin)

3D PDB for NP0006629 (Octalin)

SMILES for NP0006629 (Octalin)

INCHI for NP0006629 (Octalin)

Structure for NP0006629 (Octalin)

3D Structure for NP0006629 (Octalin)