3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 186215
• Molecular Formular: C24H24O10
• Molecular Mass: 472.44136
• Monoisotopic Mass: 472.13694697
• SMILES: c1(c(=O)c2c(oc1C)cc(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC[C@H]1O[C@H](Oc2ccc3c(c2)oc(c(c3=O)c2ccc3c(c2)OCCO3)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C24H24O10/c1-11-19(12-2-5-15-17(8-12)31-7-6-30-15)20(26)14-4-3-13(9-16(14)32-11)33-24-23(29)22(28)21(27)18(10-25)34-24/h2-5,8-9,18,21-25,27-29H,6-7,10H2,1H3/t18-,21-,22+,23-,24+/m1/s1
• InChIKey: GGRWRHLHBYOJFX-MWFZDGHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

Database IDs

• PubChem SID: 164242125
• PubChem CID: 16396512

CALCULATED PROPERTIES

• Acid pKa: 12.20014
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 0.48114008
• LogD (pH = 7.4): 0.4811333
• Log P: 0.48114017
• Molar Refractivity: 116.642 cm^3
• Polarizability: 45.736652 Å^3
• Polar Surface Area: 144.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds