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

• ChemBase ID: 201188
• Molecular Formular: C19H18O8
• Molecular Mass: 374.34142
• Monoisotopic Mass: 374.10016754
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)Oc1cc2oc(=O)c3c(c2cc1)cccc3
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2c3cccc2)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C19H18O8/c20-8-14-15(21)16(22)17(23)19(27-14)25-9-5-6-11-10-3-1-2-4-12(10)18(24)26-13(11)7-9/h1-7,14-17,19-23H,8H2/t14-,15-,16+,17-,19-/m1/s1
• InChIKey: WNWBIUMUTUWNJA-OGJJZOIMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257098
• PubChem CID: 7088092

CALCULATED PROPERTIES

• Acid pKa: 12.20014
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.35369393
• LogD (pH = 7.4): 0.35368717
• Log P: 0.35369402
• Molar Refractivity: 91.0644 cm^3
• Polarizability: 37.333412 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds