(4Z)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

• ChemBase ID: 305889
• Molecular Formular: C21H24O6
• Molecular Mass: 372.41166
• Monoisotopic Mass: 372.15728849
• SMILES: c1(c(ccc(c1)CCC(=O)/C=C(/CCc1ccc(c(c1)OC)O)\O)O)OC
• Canonical SMILES: COc1cc(CC/C(=C/C(=O)CCc2ccc(c(c2)OC)O)/O)ccc1O
• InChI: InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-13,22,24-25H,3-4,7-8H2,1-2H3/b16-13-
• InChIKey: PNTMRHGYQCMNCZ-SSZFMOIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
• IUPAC Traditional name: (4Z)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
• Synonyms: Tetrahydrocurcumin

Database IDs

• CAS Number: 36062-04-1

CALCULATED PROPERTIES

• Acid pKa: 8.89194
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.801654
• LogD (pH = 7.4): 3.7880385
• Log P: 3.80183
• Molar Refractivity: 104.0704 cm^3
• Polarizability: 39.44353 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder