(2R,3R,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-{[6-(acetyloxy)-5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

• ChemBase ID: 182317
• Molecular Formular: C29H26O15
• Molecular Mass: 614.50774
• Monoisotopic Mass: 614.12717013
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)Oc1c(c(c2c(=O)cc(oc2c1)c1ccccc1)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)C(=O)O)Oc1cc2oc(cc(=O)c2c(c1OC(=O)C)O)c1ccccc1
• InChI: InChI=1S/C29H26O15/c1-12(30)38-23-20(11-19-21(22(23)35)17(34)10-18(42-19)16-8-6-5-7-9-16)43-29-27(41-15(4)33)25(40-14(3)32)24(39-13(2)31)26(44-29)28(36)37/h5-11,24-27,29,35H,1-4H3,(H,36,37)/t24-,25-,26-,27+,29+/m1/s1
• InChIKey: KXVRUTRUTLGTEP-JOVHSHKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-{[6-(acetyloxy)-5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid
• IUPAC Traditional name: (2R,3R,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-{[6-(acetyloxy)-5-hydroxy-4-oxo-2-phenylchromen-7-yl]oxy}oxane-2-carboxylic acid

Database IDs

• PubChem SID: 164238227
• PubChem CID: 16395416

CALCULATED PROPERTIES

• Acid pKa: 2.7203796
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): -0.06619434
• LogD (pH = 7.4): -0.86111385
• Log P: 2.643098
• Molar Refractivity: 141.5317 cm^3
• Polarizability: 56.245033 Å^3
• Polar Surface Area: 207.49 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds