4-phenyl-7-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H-chromen-2-one

• ChemBase ID: 205422
• Molecular Formular: C20H18O7
• Molecular Mass: 370.35272
• Monoisotopic Mass: 370.10525292
• SMILES: c1(c2c(oc(=O)c1)cc(O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)cc2)c1ccccc1
• Canonical SMILES: O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C20H18O7/c21-15-10-25-20(19(24)18(15)23)26-12-6-7-13-14(11-4-2-1-3-5-11)9-17(22)27-16(13)8-12/h1-9,15,18-21,23-24H,10H2/t15-,18+,19-,20+/m1/s1
• InChIKey: PVKGASGRNLMGPG-NMLACTOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-7-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H-chromen-2-one
• IUPAC Traditional name: 4-phenyl-7-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-2-one

Database IDs

• PubChem SID: 164261332
• PubChem CID: 8015714

CALCULATED PROPERTIES

• Acid pKa: 12.23502
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2752596
• LogD (pH = 7.4): 1.2752534
• Log P: 1.2752597
• Molar Refractivity: 103.2641 cm^3
• Polarizability: 37.04514 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds