9-methoxy-6-methylidene-2,3,4,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-4a-ol

C13H22O2 — CID 14040245

IUPAC9-methoxy-6-methylidene-2,3,4,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-4a-ol
SMILESC=C1CCC(OC)C2CCCCC2(O)C1
InChIInChI=1S/C13H22O2/c1-10-6-7-12(15-2)11-5-3-4-8-13(11,14)9-10/h11-12,14H,1,3-9H2,2H3
InChIKeyPPPQWFBEXUFAEN-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.66
Rot. Bonds1

About 9-methoxy-6-methylidene-2,3,4,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-4a-ol

9-methoxy-6-methylidene-2,3,4,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-4a-ol (PubChem CID 14040245) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 9-methoxy-6-methylidene-2,3,4,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-4a-ol.

Molecular Properties

Compound Name9-methoxy-6-methylidene-2,3,4,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-4a-ol
PubChem CID14040245
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name9-methoxy-6-methylidene-2,3,4,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-4a-ol
SMILESC=C1CCC(OC)C2CCCCC2(O)C1
InChIInChI=1S/C13H22O2/c1-10-6-7-12(15-2)11-5-3-4-8-13(11,14)9-10/h11-12,14H,1,3-9H2,2H3
InChIKeyPPPQWFBEXUFAEN-UHFFFAOYSA-N
XLogP2.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-methoxy-6-methylidene-2,3,4,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-4a-ol with MolForge

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Related Compounds

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CID 51427393
(1R)-1-(3,4,5-trimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 127254069
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CID 68744336
trans-(1R,2R)-1-(1-methoxycyclopropyl)-2-methylcyclohexane
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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-6-methylidene-2,3,4,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-4a-ol?
The IUPAC name of 9-methoxy-6-methylidene-2,3,4,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-4a-ol (CID 14040245) is 9-methoxy-6-methylidene-2,3,4,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-4a-ol.
What is the SMILES notation for 9-methoxy-6-methylidene-2,3,4,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-4a-ol?
The canonical SMILES for 9-methoxy-6-methylidene-2,3,4,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-4a-ol is C=C1CCC(OC)C2CCCCC2(O)C1.
What is the InChIKey of 9-methoxy-6-methylidene-2,3,4,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-4a-ol?
The InChIKey is PPPQWFBEXUFAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10-6-7-12(15-2)11-5-3-4-8-13(11,14)9-10/h11-12,14H,1,3-9H2,2H3.
What are the key properties of 9-methoxy-6-methylidene-2,3,4,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-4a-ol?
9-methoxy-6-methylidene-2,3,4,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-4a-ol has a molecular weight of 210.32 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-6-methylidene-2,3,4,5,7,8,9,9a-octahydro-1H-benzo[7]annulen-4a-ol is sourced from PubChem (CID 14040245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).