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

• ChemBase ID: 184454
• Molecular Formular: C24H24O10
• Molecular Mass: 472.44136
• Monoisotopic Mass: 472.13694697
• SMILES: c1(c(=O)c2c(oc1)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](Oc2cc3occ(c(=O)c3cc2CC)c2ccc3c(c2)OCO3)C(C([C@@H]1O)O)O
• InChI: InChI=1S/C24H24O10/c1-2-11-5-13-17(7-16(11)33-24-23(29)22(28)21(27)19(8-25)34-24)30-9-14(20(13)26)12-3-4-15-18(6-12)32-10-31-15/h3-7,9,19,21-25,27-29H,2,8,10H2,1H3/t19?,21-,22?,23?,24+/m1/s1
• InChIKey: DAWHFJMVWWCEIH-YLLXYKFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240364
• PubChem CID: 16395977

CALCULATED PROPERTIES

• Acid pKa: 12.200127
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 1.3471584
• LogD (pH = 7.4): 1.3471516
• Log P: 1.3471584
• Molar Refractivity: 115.2746 cm^3
• Polarizability: 45.66164 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