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

• ChemBase ID: 184514
• Molecular Formular: C25H26O10
• Molecular Mass: 486.46794
• Monoisotopic Mass: 486.15259703
• SMILES: c1(c(=O)c2c(oc1C)cc(O[C@@H]1C(C([C@@H](C(O1)CO)O)O)O)c(c2)CC)c1cc2c(OCO2)cc1
• Canonical SMILES: OCC1O[C@H](Oc2cc3oc(C)c(c(=O)c3cc2CC)c2ccc3c(c2)OCO3)C(C([C@@H]1O)O)O
• InChI: InChI=1S/C25H26O10/c1-3-12-6-14-17(8-16(12)34-25-24(30)23(29)22(28)19(9-26)35-25)33-11(2)20(21(14)27)13-4-5-15-18(7-13)32-10-31-15/h4-8,19,22-26,28-30H,3,9-10H2,1-2H3/t19?,22-,23?,24?,25+/m1/s1
• InChIKey: ZNSJKSGSZMLRQF-SLNIFIAQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240424
• PubChem CID: 16395997

CALCULATED PROPERTIES

• Acid pKa: 12.200127
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 1.549231
• LogD (pH = 7.4): 1.5492243
• Log P: 1.5492312
• Molar Refractivity: 121.0937 cm^3
• Polarizability: 47.487766 Å^3
• Polar Surface Area: 144.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds