(3aS,4R,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-[(triphenylmethoxy)methyl]-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-ol

• ChemBase ID: 173843
• Molecular Formular: C29H32O6
• Molecular Mass: 476.56078
• Monoisotopic Mass: 476.21988874
• SMILES: O1[C@@H]([C@H]([C@@H]2[C@H]([C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(O2)(C)C)O)OC
• Canonical SMILES: CO[C@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]2[C@@H]([C@@H]1O)OC(O2)(C)C
• InChI: InChI=1S/C29H32O6/c1-28(2)34-25-23(33-27(31-3)24(30)26(25)35-28)19-32-29(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23-27,30H,19H2,1-3H3/t23-,24-,25+,26-,27+/m1/s1
• InChIKey: XRRQNVSMIVDBQX-SEFGFODJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4R,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-[(triphenylmethoxy)methyl]-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
• IUPAC Traditional name: (3aS,4R,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-[(triphenylmethoxy)methyl]-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
• Synonyms: Methyl 3,4-O-(1-Methylethylidene)-6-O-(trimphenylmethyl)-α-D-galactopyranoside; Methyl 3,4-O-Isopropylidene-6-O-trityl-α-D-galactopyranoside

Database IDs

• CAS Number: 53685-07-7
• PubChem SID: 164229753
• PubChem CID: 13829331

CALCULATED PROPERTIES

• Acid pKa: 12.358224
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.2130933
• LogD (pH = 7.4): 5.213089
• Log P: 5.2130938
• Molar Refractivity: 132.683 cm^3
• Polarizability: 52.377327 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Foam