(4S)-4-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-4,5-dimethoxy-2-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-one

• ChemBase ID: 305582
• Molecular Formular: C22H28O5
• Molecular Mass: 372.45472
• Monoisotopic Mass: 372.193674
• SMILES: C1(=CC(=O)C(=C[C@]1([C@H](C)Cc1cc(c(cc1)OC)OC)OC)CC=C)OC
• Canonical SMILES: C=CCC1=C[C@](OC)(C(=CC1=O)OC)[C@@H](Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C22H28O5/c1-7-8-17-14-22(27-6,21(26-5)13-18(17)23)15(2)11-16-9-10-19(24-3)20(12-16)25-4/h7,9-10,12-15H,1,8,11H2,2-6H3/t15-,22-/m1/s1
• InChIKey: MVOMQPWLJRZYDT-IVZQSRNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-4,5-dimethoxy-2-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-one
• IUPAC Traditional name: (4S)-4-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]-4,5-dimethoxy-2-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-one
• Synonyms: Lancifolin C

Database IDs

• CAS Number: 74048-71-8

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9058464
• LogD (pH = 7.4): 3.9058464
• Log P: 3.9058464
• Molar Refractivity: 108.0496 cm^3
• Polarizability: 41.07239 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil