(2S,3S,4S,5R,6S)-6-[(5,8-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase ID: 206571
• Molecular Formular: C21H18O11
• Molecular Mass: 446.36102
• Monoisotopic Mass: 446.0849114
• SMILES: c12c(c(=O)cc(o1)c1ccccc1)c(cc(c2O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)C(=O)O)O
• Canonical SMILES: OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2O)oc(cc3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H18O11/c22-9-6-11(8-4-2-1-3-5-8)30-18-13(9)10(23)7-12(14(18)24)31-21-17(27)15(25)16(26)19(32-21)20(28)29/h1-7,15-17,19,21,23-27H,(H,28,29)/t15-,16-,17+,19-,21+/m0/s1
• InChIKey: MOFOLNOWFPVLGZ-BHWDSYMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5R,6S)-6-[(5,8-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC Traditional name: (2S,3S,4S,5R,6S)-6-[(5,8-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Database IDs

• PubChem SID: 164262481
• PubChem CID: 11597485

CALCULATED PROPERTIES

• Acid pKa: 2.618796
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): -2.0351012
• LogD (pH = 7.4): -2.7683797
• Log P: 0.7588956
• Molar Refractivity: 104.9257 cm^3
• Polarizability: 40.821712 Å^3
• Polar Surface Area: 183.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds