[(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone

C27H32O2 — CID 135045052

IUPAC[(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc([C@@H]2CC=C(C)[C@@H](CC=C(C)C)[C@H]2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H32O2/c1-18(2)6-16-24-20(4)9-17-25(21-12-14-23(29-5)15-13-21)26(24)27(28)22-10-7-19(3)8-11-22/h6-15,24-26H,16-17H2,1-5H3/t24-,25+,26-/m1/s1
InChIKeyXNUPEKJWIBMTCZ-UODIDJSMSA-N
MW388.55 g/mol
LogP6.91
Rot. Bonds6

About [(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone

[(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone (PubChem CID 135045052) has the molecular formula C27H32O2 and a molecular weight of 388.55 g/mol. Its IUPAC name is [(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone
PubChem CID135045052
Molecular FormulaC27H32O2
Molecular Weight388.55 g/mol
Exact Mass388.24
IUPAC Name[(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc([C@@H]2CC=C(C)[C@@H](CC=C(C)C)[C@H]2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H32O2/c1-18(2)6-16-24-20(4)9-17-25(21-12-14-23(29-5)15-13-21)26(24)27(28)22-10-7-19(3)8-11-22/h6-15,24-26H,16-17H2,1-5H3/t24-,25+,26-/m1/s1
InChIKeyXNUPEKJWIBMTCZ-UODIDJSMSA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone (CID 135045052) is [(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone is COc1ccc([C@@H]2CC=C(C)[C@@H](CC=C(C)C)[C@H]2C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone?
The InChIKey is XNUPEKJWIBMTCZ-UODIDJSMSA-N. The full InChI is InChI=1S/C27H32O2/c1-18(2)6-16-24-20(4)9-17-25(21-12-14-23(29-5)15-13-21)26(24)27(28)22-10-7-19(3)8-11-22/h6-15,24-26H,16-17H2,1-5H3/t24-,25+,26-/m1/s1.
What are the key properties of [(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone?
[(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone has a molecular weight of 388.55 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 135045052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).