(3S,3aS,6S,9aR)-3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol

C15H24O — CID 162927488

IUPAC(3S,3aS,6S,9aR)-3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol
SMILESC=C1CC[C@H](C)C(C)=C[C@H]2[C@H]1CC[C@]2(C)O
InChIInChI=1S/C15H24O/c1-10-5-6-11(2)13-7-8-15(4,16)14(13)9-12(10)3/h9-10,13-14,16H,2,5-8H2,1,3-4H3/t10-,13-,14-,15-/m0/s1
InChIKeyLMBNOBPWWFAPHY-HJPIBITLSA-N
MW220.36 g/mol
LogP3.70
Rot. Bonds

About (3S,3aS,6S,9aR)-3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol

(3S,3aS,6S,9aR)-3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol (PubChem CID 162927488) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (3S,3aS,6S,9aR)-3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol.

Molecular Properties

Compound Name(3S,3aS,6S,9aR)-3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol
PubChem CID162927488
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(3S,3aS,6S,9aR)-3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol
SMILESC=C1CC[C@H](C)C(C)=C[C@H]2[C@H]1CC[C@]2(C)O
InChIInChI=1S/C15H24O/c1-10-5-6-11(2)13-7-8-15(4,16)14(13)9-12(10)3/h9-10,13-14,16H,2,5-8H2,1,3-4H3/t10-,13-,14-,15-/m0/s1
InChIKeyLMBNOBPWWFAPHY-HJPIBITLSA-N
XLogP3.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,3aS,6S,9aR)-3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol with MolForge

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Related Compounds

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(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol
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(1S,3aR,8aS)-7-isopropyl-1-methyl-4-methylene-2,3,3a,5,6,8a-hexahydroazulen-1-ol
CID 86577299

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6S,9aR)-3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol?
The IUPAC name of (3S,3aS,6S,9aR)-3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol (CID 162927488) is (3S,3aS,6S,9aR)-3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol.
What is the SMILES notation for (3S,3aS,6S,9aR)-3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol?
The canonical SMILES for (3S,3aS,6S,9aR)-3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol is C=C1CC[C@H](C)C(C)=C[C@H]2[C@H]1CC[C@]2(C)O.
What is the InChIKey of (3S,3aS,6S,9aR)-3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol?
The InChIKey is LMBNOBPWWFAPHY-HJPIBITLSA-N. The full InChI is InChI=1S/C15H24O/c1-10-5-6-11(2)13-7-8-15(4,16)14(13)9-12(10)3/h9-10,13-14,16H,2,5-8H2,1,3-4H3/t10-,13-,14-,15-/m0/s1.
What are the key properties of (3S,3aS,6S,9aR)-3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol?
(3S,3aS,6S,9aR)-3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol has a molecular weight of 220.36 g/mol, XLogP of 3.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6S,9aR)-3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol is sourced from PubChem (CID 162927488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).