1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)propane-1,2,3-triol

• ChemBase ID: 305257
• Molecular Formular: C21H28O10
• Molecular Mass: 440.44102
• Monoisotopic Mass: 440.1682471
• SMILES: c1(c(c(cc(c1)C(O)C(O)CO)OC)OC(CO)C(c1ccc(c(c1)OC)O)O)OC
• Canonical SMILES: OCC(C(c1ccc(c(c1)OC)O)O)Oc1c(OC)cc(cc1OC)C(C(CO)O)O
• InChI: InChI=1S/C21H28O10/c1-28-15-6-11(4-5-13(15)24)20(27)18(10-23)31-21-16(29-2)7-12(8-17(21)30-3)19(26)14(25)9-22/h4-8,14,18-20,22-27H,9-10H2,1-3H3
• InChIKey: NVVRMRVCLWOKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)propane-1,2,3-triol
• IUPAC Traditional name: 1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)propane-1,2,3-triol
• Synonyms: BBP01704

CALCULATED PROPERTIES

• Acid pKa: 9.908363
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -0.52523786
• LogD (pH = 7.4): -0.5265572
• Log P: -0.525221
• Molar Refractivity: 109.1702 cm^3
• Polarizability: 43.04768 Å^3
• Polar Surface Area: 158.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil