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

• ChemBase ID: 186118
• 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)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: OCC1O[C@H](Oc2ccc3c(c2)occ(c3=O)c2ccc3c(c2)OCCCO3)C(C([C@@H]1O)O)O
• InChI: InChI=1S/C24H24O10/c25-10-19-21(27)22(28)23(29)24(34-19)33-13-3-4-14-17(9-13)32-11-15(20(14)26)12-2-5-16-18(8-12)31-7-1-6-30-16/h2-5,8-9,11,19,21-25,27-29H,1,6-7,10H2/t19?,21-,22?,23?,24+/m1/s1
• InChIKey: IENZDLRFOZZESC-YLLXYKFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242028
• PubChem CID: 16396476

CALCULATED PROPERTIES

• Acid pKa: 12.20014
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 0.3390271
• LogD (pH = 7.4): 0.33902034
• Log P: 0.3390272
• Molar Refractivity: 115.6883 cm^3
• Polarizability: 45.73728 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