2-[(1R,4R)-4-[(2,2-diphenylacetyl)oxy]-4-methylcyclohex-2-en-1-yl]propan-2-yl 2,2-diphenylacetate

• ChemBase ID: 162279
• Molecular Formular: C38H38O4
• Molecular Mass: 558.70592
• Monoisotopic Mass: 558.2770097
• SMILES: C1=C[C@@](CC[C@H]1C(OC(=O)C(c1ccccc1)c1ccccc1)(C)C)(OC(=O)C(c1ccccc1)c1ccccc1)C
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)O[C@]1(C)CC[C@H](C=C1)C(OC(=O)C(c1ccccc1)c1ccccc1)(C)C
• InChI: InChI=1S/C38H38O4/c1-37(2,41-35(39)33(28-16-8-4-9-17-28)29-18-10-5-11-19-29)32-24-26-38(3,27-25-32)42-36(40)34(30-20-12-6-13-21-30)31-22-14-7-15-23-31/h4-24,26,32-34H,25,27H2,1-3H3/t32-,38-/m0/s1
• InChIKey: ZDEFCJAFGMGAGW-YAYIQTBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4R)-4-[(2,2-diphenylacetyl)oxy]-4-methylcyclohex-2-en-1-yl]propan-2-yl 2,2-diphenylacetate
• IUPAC Traditional name: 2-[(1R,4R)-4-[(2,2-diphenylacetyl)oxy]-4-methylcyclohex-2-en-1-yl]propan-2-yl 2,2-diphenylacetate
• Synonyms: α-Phenyl-benzeneacetic Acid 1-[(1R,4R)-4-[(Diphenylacetyl)oxy]-4-methyl-2-cyclohexen-1-yl]-1-methylethyl Ester; (1R,4R)-1,8-Bis(diphenylacetoxy)-2-menthene

Database IDs

• CAS Number: 477528-49-7
• PubChem SID: 162256414
• PubChem CID: 10187804

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.885213
• LogD (pH = 7.4): 8.885213
• Log P: 8.885213
• Molar Refractivity: 167.4194 cm^3
• Polarizability: 65.502045 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B430340

Intermediate in the preparation of Δ9-Tetrahydro Cannabinol.