(4aS,6R,7R,7aR)-2,2-dimethyl-6-[(triphenylmethoxy)methyl]-hexahydrofuro[3,2-d][1,3]dioxin-7-yl acetate

• ChemBase ID: 159139
• Molecular Formular: C30H32O6
• Molecular Mass: 488.57148
• Monoisotopic Mass: 488.21988874
• SMILES: [C@@H]12[C@@H]([C@H](O[C@@H]1COC(O2)(C)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]2[C@@H]1OC(C)(C)OC2
• InChI: InChI=1S/C30H32O6/c1-21(31)34-27-25(35-26-19-32-29(2,3)36-28(26)27)20-33-30(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,25-28H,19-20H2,1-3H3/t25-,26+,27-,28-/m1/s1
• InChIKey: SOENFNIYAKGMHW-JUDWXZBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,6R,7R,7aR)-2,2-dimethyl-6-[(triphenylmethoxy)methyl]-hexahydrofuro[3,2-d][1,3]dioxin-7-yl acetate
• IUPAC Traditional name: (4aS,6R,7R,7aR)-2,2-dimethyl-6-[(triphenylmethoxy)methyl]-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl acetate
• Synonyms: 2,5-Anhydro-1,3-O-(1-methylethylidene)-6-O-(triphenylmethyl)-D-glucitol Acetate; 4-O-Acetyl-2,5-anhydro-1,3-O-isopropylidene-6-trityl-D-glucitol

Database IDs

• CAS Number: 65729-83-1
• PubChem SID: 162253274
• PubChem CID: 71312822

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.3753166
• LogD (pH = 7.4): 5.3753166
• Log P: 5.3753166
• Molar Refractivity: 136.0534 cm^3
• Polarizability: 53.67216 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 123-125°C

Safety Information

• Storage Condition: Refrigerator