2-[(7,7-dimethyl-3-bicyclo[4.1.0]hept-1(6)-enyl)-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl]-4-methyl-6-(1-methylcyclohexyl)phenol

C38H52O2 — CID 59682530

IUPAC2-[(7,7-dimethyl-3-bicyclo[4.1.0]hept-1(6)-enyl)-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl]-4-methyl-6-(1-methylcyclohexyl)phenol
SMILESCc1cc(C(c2cc(C)cc(C3(C)CCCCC3)c2O)C2CCC3=C(C2)C3(C)C)c(O)c(C2(C)CCCCC2)c1
InChIInChI=1S/C38H52O2/c1-24-19-27(34(39)31(21-24)37(5)15-9-7-10-16-37)33(26-13-14-29-30(23-26)36(29,3)4)28-20-25(2)22-32(35(28)40)38(6)17-11-8-12-18-38/h19-22,26,33,39-40H,7-18,23H2,1-6H3
InChIKeyWTINKOHGRCICCO-UHFFFAOYSA-N
MW540.83 g/mol
LogP10.43
Rot. Bonds5

About 2-[(7,7-dimethyl-3-bicyclo[4.1.0]hept-1(6)-enyl)-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl]-4-methyl-6-(1-methylcyclohexyl)phenol

2-[(7,7-dimethyl-3-bicyclo[4.1.0]hept-1(6)-enyl)-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl]-4-methyl-6-(1-methylcyclohexyl)phenol (PubChem CID 59682530) has the molecular formula C38H52O2 and a molecular weight of 540.83 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-3-bicyclo[4.1.0]hept-1(6)-enyl)-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl]-4-methyl-6-(1-methylcyclohexyl)phenol.

Molecular Properties

Compound Name2-[(7,7-dimethyl-3-bicyclo[4.1.0]hept-1(6)-enyl)-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl]-4-methyl-6-(1-methylcyclohexyl)phenol
PubChem CID59682530
Molecular FormulaC38H52O2
Molecular Weight540.83 g/mol
Exact Mass540.40
IUPAC Name2-[(7,7-dimethyl-3-bicyclo[4.1.0]hept-1(6)-enyl)-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl]-4-methyl-6-(1-methylcyclohexyl)phenol
SMILESCc1cc(C(c2cc(C)cc(C3(C)CCCCC3)c2O)C2CCC3=C(C2)C3(C)C)c(O)c(C2(C)CCCCC2)c1
InChIInChI=1S/C38H52O2/c1-24-19-27(34(39)31(21-24)37(5)15-9-7-10-16-37)33(26-13-14-29-30(23-26)36(29,3)4)28-20-25(2)22-32(35(28)40)38(6)17-11-8-12-18-38/h19-22,26,33,39-40H,7-18,23H2,1-6H3
InChIKeyWTINKOHGRCICCO-UHFFFAOYSA-N
XLogP10.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 510.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(7,7-dimethyl-3-bicyclo[4.1.0]hept-1(6)-enyl)-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl]-4-methyl-6-(1-methylcyclohexyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-3-bicyclo[4.1.0]hept-1(6)-enyl)-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl]-4-methyl-6-(1-methylcyclohexyl)phenol?
The IUPAC name of 2-[(7,7-dimethyl-3-bicyclo[4.1.0]hept-1(6)-enyl)-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl]-4-methyl-6-(1-methylcyclohexyl)phenol (CID 59682530) is 2-[(7,7-dimethyl-3-bicyclo[4.1.0]hept-1(6)-enyl)-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl]-4-methyl-6-(1-methylcyclohexyl)phenol.
What is the SMILES notation for 2-[(7,7-dimethyl-3-bicyclo[4.1.0]hept-1(6)-enyl)-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl]-4-methyl-6-(1-methylcyclohexyl)phenol?
The canonical SMILES for 2-[(7,7-dimethyl-3-bicyclo[4.1.0]hept-1(6)-enyl)-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl]-4-methyl-6-(1-methylcyclohexyl)phenol is Cc1cc(C(c2cc(C)cc(C3(C)CCCCC3)c2O)C2CCC3=C(C2)C3(C)C)c(O)c(C2(C)CCCCC2)c1.
What is the InChIKey of 2-[(7,7-dimethyl-3-bicyclo[4.1.0]hept-1(6)-enyl)-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl]-4-methyl-6-(1-methylcyclohexyl)phenol?
The InChIKey is WTINKOHGRCICCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O2/c1-24-19-27(34(39)31(21-24)37(5)15-9-7-10-16-37)33(26-13-14-29-30(23-26)36(29,3)4)28-20-25(2)22-32(35(28)40)38(6)17-11-8-12-18-38/h19-22,26,33,39-40H,7-18,23H2,1-6H3.
What are the key properties of 2-[(7,7-dimethyl-3-bicyclo[4.1.0]hept-1(6)-enyl)-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl]-4-methyl-6-(1-methylcyclohexyl)phenol?
2-[(7,7-dimethyl-3-bicyclo[4.1.0]hept-1(6)-enyl)-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl]-4-methyl-6-(1-methylcyclohexyl)phenol has a molecular weight of 540.83 g/mol, XLogP of 10.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-3-bicyclo[4.1.0]hept-1(6)-enyl)-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl]-4-methyl-6-(1-methylcyclohexyl)phenol is sourced from PubChem (CID 59682530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).