(4aS,8S)-6-methoxy-8-methyl-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulene

C13H20O — CID 134837860

IUPAC(4aS,8S)-6-methoxy-8-methyl-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulene
SMILESCOC1=C[C@@H](C)C=C2CCCC[C@H]2C1
InChIInChI=1S/C13H20O/c1-10-7-11-5-3-4-6-12(11)9-13(8-10)14-2/h7-8,10,12H,3-6,9H2,1-2H3/t10-,12-/m0/s1
InChIKeyWKLWQKOWWONTIY-JQWIXIFHSA-N
MW192.30 g/mol
LogP3.67
Rot. Bonds1

About (4aS,8S)-6-methoxy-8-methyl-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulene

(4aS,8S)-6-methoxy-8-methyl-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulene (PubChem CID 134837860) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (4aS,8S)-6-methoxy-8-methyl-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulene.

Molecular Properties

Compound Name(4aS,8S)-6-methoxy-8-methyl-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulene
PubChem CID134837860
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(4aS,8S)-6-methoxy-8-methyl-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulene
SMILESCOC1=C[C@@H](C)C=C2CCCC[C@H]2C1
InChIInChI=1S/C13H20O/c1-10-7-11-5-3-4-6-12(11)9-13(8-10)14-2/h7-8,10,12H,3-6,9H2,1-2H3/t10-,12-/m0/s1
InChIKeyWKLWQKOWWONTIY-JQWIXIFHSA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8S)-6-methoxy-8-methyl-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulene?
The IUPAC name of (4aS,8S)-6-methoxy-8-methyl-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulene (CID 134837860) is (4aS,8S)-6-methoxy-8-methyl-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulene.
What is the SMILES notation for (4aS,8S)-6-methoxy-8-methyl-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulene?
The canonical SMILES for (4aS,8S)-6-methoxy-8-methyl-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulene is COC1=C[C@@H](C)C=C2CCCC[C@H]2C1.
What is the InChIKey of (4aS,8S)-6-methoxy-8-methyl-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulene?
The InChIKey is WKLWQKOWWONTIY-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H20O/c1-10-7-11-5-3-4-6-12(11)9-13(8-10)14-2/h7-8,10,12H,3-6,9H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of (4aS,8S)-6-methoxy-8-methyl-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulene?
(4aS,8S)-6-methoxy-8-methyl-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulene has a molecular weight of 192.30 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8S)-6-methoxy-8-methyl-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulene is sourced from PubChem (CID 134837860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).