Structure Database (LMSD)

Common Name
Capnell-9(12)-ene-8beta,10alpha-diol
Systematic Name
Synonyms
LM ID
LMPR0103720001
Formula
C15H24O2
Exact Mass
Calculate m/z
236.17763
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Precapnellane and capnellane sesquiterpenoids [PR010372]

References

Reference
J. Chem. Soc. Perkin Tans. I 1988.

String Representations

InChiKey (Click to copy)
NGFSLNSVVNJTOK-ZCRGAIPPSA-N
InChi (Click to copy)
InChI=1S/C15H24O2/c1-9-11(16)7-10-8-14(4)6-5-13(2,3)12(14)15(9,10)17/h10-12,16-17H,1,5-8H2,2-4H3/t10-,11-,12-,14-,15+/m0/s1
SMILES (Click to copy)
[C@]12(C)C[C@]3([H])C[C@H](O)C(=C)[C@]3(O)[C@@]1([H])C(C)(C)CC2

Other Databases

CHEBI ID
188184
PubChem CID
14060597

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 3
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 245.92
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 3.07
Molar Refractivity 68.46

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Updated at
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