[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-methoxyoxan-2-yl]methyl acetate

• ChemBase ID: 111806
• Molecular Formular: C15H22O10
• Molecular Mass: 362.32918
• Monoisotopic Mass: 362.1212969
• SMILES: O=C(OC[C@H]1O[C@@H](OC)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1OC(=O)C)C
• Canonical SMILES: CO[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C15H22O10/c1-7(16)21-6-11-12(22-8(2)17)13(23-9(3)18)14(24-10(4)19)15(20-5)25-11/h11-15H,6H2,1-5H3/t11-,12+,13+,14-,15-/m1/s1
• InChIKey: UYWUMFGDPBMNCA-GZBLMMOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-methoxyoxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-methoxyoxan-2-yl]methyl acetate
• Synonyms: METHYL-2,3,4,6-tetra-O-ACETYL-α-D-MANNOPYRANOSIDE

Database IDs

• CAS Number: 5019-25-0
• PubChem SID: 162097188
• PubChem CID: 2729837

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.52491105
• LogD (pH = 7.4): -0.52491105
• Log P: -0.52491105
• Molar Refractivity: 77.2806 cm^3
• Polarizability: 32.43612 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221112

MP Biomedicals Rare Chemical collection