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

• ChemBase ID: 160683
• Molecular Formular: C28H30O5
• Molecular Mass: 446.5348
• Monoisotopic Mass: 446.20932406
• SMILES: [C@H]1(O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H]2COC(OC12)(C)C
• Canonical SMILES: O[C@H]1[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]2C1OC(C)(C)OC2
• InChI: InChI=1S/C28H30O5/c1-27(2)30-19-24-26(33-27)25(29)23(32-24)18-31-28(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-26,29H,18-19H2,1-2H3/t23-,24+,25+,26?/m1/s1
• InChIKey: BVJKCDWHERTVGS-VHNWMKGBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65758-50-1
• PubChem SID: 162254818
• PubChem CID: 46783502

CALCULATED PROPERTIES

• Acid pKa: 13.050739
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9341908
• LogD (pH = 7.4): 4.93419
• Log P: 4.9341908
• Molar Refractivity: 126.9019 cm^3
• Polarizability: 49.84534 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White to Off-White Solid
• Melting Point: 185-186°C

Safety Information

• Storage Condition: -20°C Freezer