(2R,3R,4S,5S,6S)-3,5-bis(acetyloxy)-2-(hydroxymethyl)-6-methoxyoxan-4-yl acetate

• ChemBase ID: 189219
• Molecular Formular: C13H20O9
• Molecular Mass: 320.2925
• Monoisotopic Mass: 320.11073222
• SMILES: [C@H]1([C@@H]([C@H](O[C@@H]([C@H]1OC(=O)C)CO)OC)OC(=O)C)OC(=O)C
• Canonical SMILES: CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C13H20O9/c1-6(15)19-10-9(5-14)22-13(18-4)12(21-8(3)17)11(10)20-7(2)16/h9-14H,5H2,1-4H3/t9-,10-,11+,12+,13+/m1/s1
• InChIKey: OBVFJYUDIWPVKD-BNDIWNMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6S)-3,5-bis(acetyloxy)-2-(hydroxymethyl)-6-methoxyoxan-4-yl acetate
• IUPAC Traditional name: (2R,3R,4S,5S,6S)-3,5-bis(acetyloxy)-2-(hydroxymethyl)-6-methoxyoxan-4-yl acetate

Database IDs

• PubChem SID: 164245129
• PubChem CID: 10914184

CALCULATED PROPERTIES

• Acid pKa: 14.5815735
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9660365
• LogD (pH = 7.4): -0.9660365
• Log P: -0.9660365
• Molar Refractivity: 68.1291 cm^3
• Polarizability: 28.58028 Å^3
• Polar Surface Area: 117.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds