5-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol

• ChemBase ID: 126676
• Molecular Formular: C18H22O6
• Molecular Mass: 334.36368
• Monoisotopic Mass: 334.14163842
• SMILES: O(c1cc(cc(OC)c1OC)C(O)Cc1ccc(OC)c(O)c1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(Cc1ccc(c(c1)O)OC)O
• InChI: InChI=1S/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3
• InChIKey: LGZKGOGODCLQHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol
• IUPAC Traditional name: combretastatin
• Synonyms: (R)-(-)-Combretastatin; Combretastatin

Database IDs

• CAS Number: 82855-09-2
• PubChem SID: 162221006
• PubChem CID: 335929; 9895264
• CHEMBL: 151766
• Chemspider ID: 297705
• Wikipedia Title: Combretastatin

CALCULATED PROPERTIES

• Acid pKa: 9.987868
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.344533
• LogD (pH = 7.4): 2.343434
• Log P: 2.344547
• Molar Refractivity: 89.7454 cm^3
• Polarizability: 34.843487 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true