(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl acetate

• ChemBase ID: 137045
• Molecular Formular: C14H22O7
• Molecular Mass: 302.32028
• Monoisotopic Mass: 302.13655304
• SMILES: CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C
• InChI: InChI=1S/C14H22O7/c1-7(15)17-10-9(8-6-16-13(2,3)19-8)18-12-11(10)20-14(4,5)21-12/h8-12H,6H2,1-5H3/t8-,9-,10+,11-,12-/m1/s1
• InChIKey: QZKDRLZSJSWQPS-RMPHRYRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl acetate
• IUPAC Traditional name: (3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl acetate
• Synonyms: 3-O-Acetyl-1,2:5,6-di-O-isopropylidene-α-D-glucofuranose; 3-O-乙酰基-1,2:5,6-二-O-异亚丙基-α-D-呋喃(型)葡萄糖

Database IDs

• CAS Number: 16713-80-7
• MDL Number: MFCD00074968
• PubChem SID: 162231310
• PubChem CID: 117426

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9134354
• LogD (pH = 7.4): 0.9134354
• Log P: 0.9134354
• Molar Refractivity: 69.4889 cm^3
• Polarizability: 28.734938 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62 °C(lit.)
• Optical Rotation: [α]25/D -37°, c = 1 in chloroform

Safety Information

• RTECS: LZ4910000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H22O7