ethyl 4-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

• ChemBase ID: 199567
• Molecular Formular: C15H20O8
• Molecular Mass: 328.3145
• Monoisotopic Mass: 328.1158176
• SMILES: [C@@H]1([C@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C15H20O8/c1-2-21-14(20)8-3-5-9(6-4-8)22-15-13(19)12(18)11(17)10(7-16)23-15/h3-6,10-13,15-19H,2,7H2,1H3/t10-,11-,12-,13+,15-/m1/s1
• InChIKey: OEFVURHDSCIHJB-XLFUENPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate
• IUPAC Traditional name: ethyl 4-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

Database IDs

• PubChem SID: 164255477
• PubChem CID: 7086926

CALCULATED PROPERTIES

• Acid pKa: 12.200142
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.23810276
• LogD (pH = 7.4): -0.23810956
• Log P: -0.23810267
• Molar Refractivity: 76.9572 cm^3
• Polarizability: 30.940582 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds