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

• ChemBase ID: 126675
• Molecular Formular: C18H22O6
• Molecular Mass: 334.36368
• Monoisotopic Mass: 334.14163842
• SMILES: COc1c(c(c(cc1)CCc1cc(c(c(c1)OC)OC)OC)O)O
• Canonical SMILES: COc1cc(CCc2ccc(c(c2O)O)OC)cc(c1OC)OC
• InChI: InChI=1S/C18H22O6/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/h7-10,19-20H,5-6H2,1-4H3
• InChIKey: ZSNYQENLWQYSRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol
• IUPAC Traditional name: 3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol
• Synonyms: Combretastatin B1; Combretastatin B-1

Database IDs

• CAS Number: 109971-64-4
• PubChem SID: 162221005
• PubChem CID: 135716
• Chemspider ID: 119539
• Wikipedia Title: Combretastatin_B-1

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 3.2717698
• LogD (pH = 7.4): 3.269962
• Log P: 3.271793
• Molar Refractivity: 90.2108 cm^3
• Polarizability: 34.762928 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.771371
• H Acceptors: 6