[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(acetyloxy)(6-2H)oxan-2-yl]methyl acetate

• ChemBase ID: 136830
• Molecular Formular: C16H22O11
• Molecular Mass: 390.33928
• Monoisotopic Mass: 390.11621152
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1
• InChIKey: LPTITAGPBXDDGR-IBEHDNSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(acetyloxy)(6-^2H)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(acetyloxy)(6-^2H)oxan-2-yl]methyl acetate
• Synonyms: β-D-Glucose-1-C-d pentaacetate; β-D-葡萄糖-1-C-d 五乙酸酯

Database IDs

• CAS Number: 73485-90-2
• MDL Number: MFCD00134311
• PubChem SID: 24862609; 162231098
• PubChem CID: 12236013

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.72691214
• LogD (pH = 7.4): -0.72691214
• Log P: -0.72691214
• Molar Refractivity: 81.6809 cm^3
• Polarizability: 34.419 Å^3
• Polar Surface Area: 140.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-134 °C(lit.)
• Optical Rotation: [α]20/D +4.4°, c = 1 in chloroform
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % D
• Empirical Formula (Hill Notation): C16DH21O11

DETAILS

Sigma Aldrich - 366072

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.