7-hydroxy-6-methoxy-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one hydrate

• ChemBase ID: 185696
• Molecular Formular: C16H20O11
• Molecular Mass: 388.3234
• Monoisotopic Mass: 388.10056146
• SMILES: c1(c2oc(=O)ccc2cc(c1O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2c(O)c(OC)cc3c2oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O.O
• InChI: InChI=1S/C16H18O10.H2O/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16;/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3;1H2/t8-,10-,12+,13-,16+;/m1./s1
• InChIKey: AGDXZYRSOMXGOQ-OFSCLFDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-6-methoxy-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one hydrate
• IUPAC Traditional name: 7-hydroxy-6-methoxy-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one hydrate

Database IDs

• PubChem SID: 164241606
• PubChem CID: 24212198

CALCULATED PROPERTIES

• Acid pKa: 7.622924
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -1.2527448
• LogD (pH = 7.4): -1.4511944
• Log P: -1.2495104
• Molar Refractivity: 84.118 cm^3
• Polarizability: 33.30332 Å^3
• Polar Surface Area: 155.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Genuine Natural Compounds