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

• ChemBase ID: 161417
• Molecular Formular: C27H28O6
• Molecular Mass: 448.50762
• Monoisotopic Mass: 448.18858862
• SMILES: [C@H]1(C([C@H](OC2[C@H]1OC(OC2)c1ccccc1)OCc1ccccc1)OCc1ccccc1)O
• Canonical SMILES: O[C@@H]1C(OCc2ccccc2)[C@@H](OCc2ccccc2)OC2[C@H]1OC(OC2)c1ccccc1
• InChI: InChI=1S/C27H28O6/c28-23-24-22(18-31-26(33-24)21-14-8-3-9-15-21)32-27(30-17-20-12-6-2-7-13-20)25(23)29-16-19-10-4-1-5-11-19/h1-15,22-28H,16-18H2/t22?,23-,24+,25?,26?,27-/m0/s1
• InChIKey: IJTAXRQQXZVWQA-YEIWPKENSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40983-95-7
• PubChem SID: 162255552
• PubChem CID: 46783479

CALCULATED PROPERTIES

• Acid pKa: 12.961825
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.967739
• LogD (pH = 7.4): 4.967738
• 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