(6S,8R,8aR)-6,8-bis(benzyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-ol

• ChemBase ID: 161418
• Molecular Formular: C27H28O6
• Molecular Mass: 448.50762
• Monoisotopic Mass: 448.18858862
• SMILES: [C@H]12[C@@H](C([C@H](OC1COC(O2)c1ccccc1)OCc1ccccc1)O)OCc1ccccc1
• Canonical SMILES: OC1[C@@H](OCc2ccccc2)OC2[C@H]([C@@H]1OCc1ccccc1)OC(OC2)c1ccccc1
• InChI: InChI=1S/C27H28O6/c28-23-25(29-16-19-10-4-1-5-11-19)24-22(18-31-26(33-24)21-14-8-3-9-15-21)32-27(23)30-17-20-12-6-2-7-13-20/h1-15,22-28H,16-18H2/t22?,23?,24-,25-,26?,27+/m1/s1
• InChIKey: FCENHFYMICMPTH-ZXVJKOBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S,8R,8aR)-6,8-bis(benzyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-ol
• IUPAC Traditional name: (6S,8R,8aR)-6,8-bis(benzyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-ol
• Synonyms: Phenylmethyl 3-O-(Phenylmethyl)-4,6-O-(phenylmethylene))-α-D-mannopyranoside; Benzyl 3-O-Benzyl-4,6-O-benzylidene-α-D-mannopyranoside

Database IDs

• CAS Number: 62774-16-7
• PubChem SID: 162255553
• PubChem CID: 46783554

CALCULATED PROPERTIES

• Acid pKa: 12.362469
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.967739
• LogD (pH = 7.4): 4.9677343
• Log P: 4.967739
• Molar Refractivity: 121.5346 cm^3
• Polarizability: 48.697403 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Colorless Oil