3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol

• ChemBase ID: 126672
• Molecular Formular: C18H20O6
• Molecular Mass: 332.3478
• Monoisotopic Mass: 332.12598836
• SMILES: COc1c(c(c(cc1)/C=C/c1cc(c(c(c1)OC)OC)OC)O)O
• Canonical SMILES: COc1cc(/C=C/c2ccc(c(c2O)O)OC)cc(c1OC)OC
• InChI: InChI=1S/C18H20O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h5-10,19-20H,1-4H3
• InChIKey: YUSYSJSHVJULID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol
• IUPAC Traditional name: combretastatin A-1
• Synonyms: Combretastatin A1; OXi4500; Combretastatin A-1

Database IDs

• CAS Number: 109971-63-3
• PubChem SID: 162221002
• PubChem CID: 6078282
• CHEMBL: 520204
• Chemspider ID: 4800178
• Wikipedia Title: Combretastatin_A-1

CALCULATED PROPERTIES

• Acid pKa: 9.388823
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.0752153
• LogD (pH = 7.4): 3.070869
• Log P: 3.0752711
• Molar Refractivity: 91.3274 cm^3
• Polarizability: 34.809998 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true