(2R)-2-[(3aR,5S,6S,6aR)-6-(acetyloxy)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-(methanesulfonyloxy)ethyl benzoate

• ChemBase ID: 145441
• Molecular Formular: C19H24O10S
• Molecular Mass: 444.45286
• Monoisotopic Mass: 444.10901797
• SMILES: CC(=O)O[C@@H]1[C@@H]2[C@H](O[C@@H]1[C@@H](COC(=O)c1ccccc1)OS(=O)(=O)C)OC(O2)(C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H](OS(=O)(=O)C)COC(=O)c1ccccc1
• InChI: InChI=1S/C19H24O10S/c1-11(20)25-15-14(26-18-16(15)27-19(2,3)28-18)13(29-30(4,22)23)10-24-17(21)12-8-6-5-7-9-12/h5-9,13-16,18H,10H2,1-4H3/t13-,14-,15+,16-,18-/m1/s1
• InChIKey: ASSGEEKBKJCWQS-XLKGFZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(3aR,5S,6S,6aR)-6-(acetyloxy)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-(methanesulfonyloxy)ethyl benzoate
• IUPAC Traditional name: (2R)-2-[(3aR,5S,6S,6aR)-6-(acetyloxy)-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(methanesulfonyloxy)ethyl benzoate
• Synonyms: 3-O-Acetyl-6-O-benzoyl-5-O-(methylsulfonyl)-1,2-O-isopropylidene-α-D-glucofuranose; 3-O-乙酰基-6-O-苯甲酰-5-O-(甲磺酰)-1,2-O-异亚丙基-α-D-呋喃(型)葡萄糖

Database IDs

• CAS Number: 102029-58-3
• MDL Number: MFCD00074967
• PubChem SID: 162239647
• PubChem CID: 14077997

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.6424749
• LogD (pH = 7.4): 1.6424749
• Log P: 1.6424749
• Molar Refractivity: 99.8564 cm^3
• Polarizability: 41.514984 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130 °C(lit.)
• Optical Rotation: [α]25/D -9°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C19H24O10S

DETAILS

Sigma Aldrich - 332267

Packaging
5 g in glass bottle