(5S)-5-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one

• ChemBase ID: 305888
• Molecular Formular: C22H28O7
• Molecular Mass: 404.45352
• Monoisotopic Mass: 404.18350324
• SMILES: c1(c(ccc(c1)CCC(=O)C[C@H](CCc1cc(c(c(c1)OC)O)OC)O)O)OC
• Canonical SMILES: COc1cc(CCC(=O)C[C@H](CCc2cc(OC)c(c(c2)OC)O)O)ccc1O
• InChI: InChI=1S/C22H28O7/c1-27-19-10-14(6-9-18(19)25)4-7-16(23)13-17(24)8-5-15-11-20(28-2)22(26)21(12-15)29-3/h6,9-12,17,24-26H,4-5,7-8,13H2,1-3H3/t17-/m0/s1
• InChIKey: CAQJIHGGUCTKHW-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
• IUPAC Traditional name: (5S)-5-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
• Synonyms: 5"-Methoxyhexahydrocurcumin

Database IDs

• CAS Number: 138870-96-9

CALCULATED PROPERTIES

• Acid pKa: 9.499375
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.2422354
• LogD (pH = 7.4): 3.2388546
• Log P: 3.2422786
• Molar Refractivity: 108.9095 cm^3
• Polarizability: 42.224644 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid