3-{[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6H-benzo[c]chromen-6-one

• ChemBase ID: 204351
• Molecular Formular: C18H16O7
• Molecular Mass: 344.31544
• Monoisotopic Mass: 344.08960285
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)O[C@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O
• Canonical SMILES: O[C@@H]1CO[C@H]([C@H]([C@@H]1O)O)Oc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C18H16O7/c19-13-8-23-18(16(21)15(13)20)24-9-5-6-11-10-3-1-2-4-12(10)17(22)25-14(11)7-9/h1-7,13,15-16,18-21H,8H2/t13-,15-,16+,18+/m1/s1
• InChIKey: XYWYWFCGRDAPEG-KBEGMRNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 3-{[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}benzo[c]chromen-6-one

Database IDs

• PubChem SID: 164260261
• PubChem CID: 8015712

CALCULATED PROPERTIES

• Acid pKa: 12.23502
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.9840289
• LogD (pH = 7.4): 0.9840226
• Log P: 0.984029
• Molar Refractivity: 85.1019 cm^3
• Polarizability: 34.845802 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds