[(2R,3R,6S)-3-(acetyloxy)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

• ChemBase ID: 173531
• Molecular Formular: C11H16O6
• Molecular Mass: 244.24114
• Monoisotopic Mass: 244.09468823
• SMILES: [C@H]1(C=C[C@H](O[C@H]1COC(=O)C)OC)OC(=O)C
• Canonical SMILES: CO[C@@H]1C=C[C@H]([C@@H](O1)COC(=O)C)OC(=O)C
• InChI: InChI=1S/C11H16O6/c1-7(12)15-6-10-9(16-8(2)13)4-5-11(14-3)17-10/h4-5,9-11H,6H2,1-3H3/t9-,10-,11+/m1/s1
• InChIKey: VSLFAGQONKVTAA-MXWKQRLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,6S)-3-(acetyloxy)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,6S)-3-(acetyloxy)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• Synonyms: Methyl 2,3-Dideoxy-α-D-threo-hex-2-enopyranoside Diacetate; Methyl 4,6-Di-O-acetyl-2,3-dideoxy-α-D-threo-hex-2-enopyranoside

Database IDs

• CAS Number: 6605-29-4
• PubChem SID: 164229441
• PubChem CID: 12775337

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.38072366
• LogD (pH = 7.4): 0.38072366
• Log P: 0.38072366
• Molar Refractivity: 57.3712 cm^3
• Polarizability: 23.076708 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59°C