2-{[1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trien-3-yl]oxy}-1,3,2-dioxaborolane-4,5-dione

• ChemBase ID: 129331
• Molecular Formular: C23H19BO10
• Molecular Mass: 466.20196
• Monoisotopic Mass: 466.10712721
• SMILES: B1(OC(=O)C(=O)O1)O/C(=C\C(=O)/C=C/c1ccc(c(c1)OC)O)/C=C/c1ccc(c(c1)OC)O
• Canonical SMILES: COc1cc(/C=C/C(=O)/C=C(\OB2OC(=O)C(=O)O2)/C=C/c2ccc(c(c2)OC)O)ccc1O
• InChI: InChI=1S/C23H19BO10/c1-30-20-11-14(5-9-18(20)26)3-7-16(25)13-17(32-24-33-22(28)23(29)34-24)8-4-15-6-10-19(27)21(12-15)31-2/h3-13,26-27H,1-2H3
• InChIKey: CSMMVHRUFPYHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trien-3-yl]oxy}-1,3,2-dioxaborolane-4,5-dione
• IUPAC Traditional name: 2-{[1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trien-3-yl]oxy}-1,3,2-dioxaborolane-4,5-dione
• Synonyms: Rubrocurcumin; Rubrocurcumin

Database IDs

• CAS Number: 12098-66-7
• PubChem SID: 162223625
• PubChem CID: 57461353
• Chemspider ID: 24751750
• Wikipedia Title: Rubrocurcumin

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 6.543017
• LogD (pH = 7.4): 6.5365334
• Log P: 6.5431
• Molar Refractivity: 117.4953 cm^3
• Polarizability: 45.804996 Å^3
• Polar Surface Area: 137.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 9.217662

PROPERTIES

Physical Property

• Apperance: red solid