(1S,3aS,4Z,8Z,9aS)-4-methyl-2,3,3a,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-1-ol

C12H18O — CID 10845060

IUPAC(1S,3aS,4Z,8Z,9aS)-4-methyl-2,3,3a,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-1-ol
SMILESC/C1=C/CC/C=C\[C@H]2[C@@H]1CC[C@@H]2O
InChIInChI=1S/C12H18O/c1-9-5-3-2-4-6-11-10(9)7-8-12(11)13/h4-6,10-13H,2-3,7-8H2,1H3/b6-4-,9-5-/t10-,11+,12+/m1/s1
InChIKeyLSECZDMCSXYSRA-AAKVODCNSA-N
MW178.27 g/mol
LogP2.67
Rot. Bonds

About (1S,3aS,4Z,8Z,9aS)-4-methyl-2,3,3a,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-1-ol

(1S,3aS,4Z,8Z,9aS)-4-methyl-2,3,3a,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-1-ol (PubChem CID 10845060) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (1S,3aS,4Z,8Z,9aS)-4-methyl-2,3,3a,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-1-ol.

Molecular Properties

Compound Name(1S,3aS,4Z,8Z,9aS)-4-methyl-2,3,3a,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-1-ol
PubChem CID10845060
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(1S,3aS,4Z,8Z,9aS)-4-methyl-2,3,3a,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-1-ol
SMILESC/C1=C/CC/C=C\[C@H]2[C@@H]1CC[C@@H]2O
InChIInChI=1S/C12H18O/c1-9-5-3-2-4-6-11-10(9)7-8-12(11)13/h4-6,10-13H,2-3,7-8H2,1H3/b6-4-,9-5-/t10-,11+,12+/m1/s1
InChIKeyLSECZDMCSXYSRA-AAKVODCNSA-N
XLogP2.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 6438069
US20230312476, Example 1
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US20230312476, Example 9
CID 169429087
(1R,5R,10R)-1,8-dimethyl-4-propan-2-ylidenespiro[4.5]dec-7-en-10-ol
CID 15894372
(1S,3S,3aS,5S,8aR)-3,8-dimethyl-4-methylidene-5-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-1-ol
CID 163000214
rac-(1R,2S)-2-(prop-1-en-1-yl)cyclopentan-1-ol
CID 131239902
(1R,2R)-2-butylcyclopent-3-en-1-ol
CID 11320979
3-Cyclohexene-1-methanol, 4,6-dimethyl-alpha-2-propen-1-yl-
CID 3085477
Cyclopentanol, 2-(2-hexenyl)-
CID 118177
Bicyclo(2.2.1)hept-5-en-2-ol, 3-ethenyl-, (exo)-
CID 145407
Tricyclo[5.2.1.02,6]deca-3,8-dien-10-ol
CID 13220744
4,6-Dimethyl-alpha-allyl-3-cyclohexenemethanol
CID 20561539

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4Z,8Z,9aS)-4-methyl-2,3,3a,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-1-ol?
The IUPAC name of (1S,3aS,4Z,8Z,9aS)-4-methyl-2,3,3a,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-1-ol (CID 10845060) is (1S,3aS,4Z,8Z,9aS)-4-methyl-2,3,3a,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-1-ol.
What is the SMILES notation for (1S,3aS,4Z,8Z,9aS)-4-methyl-2,3,3a,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-1-ol?
The canonical SMILES for (1S,3aS,4Z,8Z,9aS)-4-methyl-2,3,3a,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-1-ol is C/C1=C/CC/C=C\[C@H]2[C@@H]1CC[C@@H]2O.
What is the InChIKey of (1S,3aS,4Z,8Z,9aS)-4-methyl-2,3,3a,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-1-ol?
The InChIKey is LSECZDMCSXYSRA-AAKVODCNSA-N. The full InChI is InChI=1S/C12H18O/c1-9-5-3-2-4-6-11-10(9)7-8-12(11)13/h4-6,10-13H,2-3,7-8H2,1H3/b6-4-,9-5-/t10-,11+,12+/m1/s1.
What are the key properties of (1S,3aS,4Z,8Z,9aS)-4-methyl-2,3,3a,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-1-ol?
(1S,3aS,4Z,8Z,9aS)-4-methyl-2,3,3a,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-1-ol has a molecular weight of 178.27 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4Z,8Z,9aS)-4-methyl-2,3,3a,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-1-ol is sourced from PubChem (CID 10845060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).