5,7-dihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 184018
• Molecular Formular: C28H32O17
• Molecular Mass: 640.54348
• Monoisotopic Mass: 640.16394956
• SMILES: c1(c(oc2c(c1=O)c(cc(c2)O)O)c1cc(c(OC2C(C(C(C(O2)CO)O)O)O)cc1)OC)OC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(Oc2ccc(cc2OC)c2oc3cc(O)cc(c3c(=O)c2OC2OC(CO)C(C(C2O)O)O)O)C(C(C1O)O)O
• InChI: InChI=1S/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3
• InChIKey: VKVBSQRURLRCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

Database IDs

• PubChem SID: 164239928
• PubChem CID: 5901757

CALCULATED PROPERTIES

• Acid pKa: 6.4372597
• H Acceptors: 17
• H Donor: 10
• LogD (pH = 5.5): -2.2670093
• LogD (pH = 7.4): -2.2670093
• Log P: -2.2670093
• Molar Refractivity: 145.9022 cm^3
• Polarizability: 57.866455 Å^3
• Polar Surface Area: 274.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds