(4aR,6R,7R,8S,8aS)-7-(benzoyloxy)-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl benzoate

• ChemBase ID: 173539
• Molecular Formular: C28H26O8
• Molecular Mass: 490.50124
• Monoisotopic Mass: 490.16276779
• SMILES: [C@H]1([C@@H]([C@@H](O[C@H]2[C@@H]1OC(OC2)c1ccccc1)OC)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: CO[C@@H]1O[C@@H]2COC(O[C@@H]2[C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H26O8/c1-31-28-24(35-26(30)19-13-7-3-8-14-19)23(34-25(29)18-11-5-2-6-12-18)22-21(33-28)17-32-27(36-22)20-15-9-4-10-16-20/h2-16,21-24,27-28H,17H2,1H3/t21-,22+,23+,24-,27?,28-/m1/s1
• InChIKey: CGMUHSNJRXPSSA-UIMVVKBASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,7R,8S,8aS)-7-(benzoyloxy)-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl benzoate
• IUPAC Traditional name: (4aR,6R,7R,8S,8aS)-7-(benzoyloxy)-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl benzoate
• Synonyms: Methyl 4,6-O-(Phenylmethylene)-β-D-galactopyranoside Dibenzoate; Methyl 2,3-Dibenzoyl-4,6-O-benzylidene-β-D-galactopyranoside

Database IDs

• CAS Number: 53598-03-1
• PubChem SID: 164229449
• PubChem CID: 14058141

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.8662663
• LogD (pH = 7.4): 5.8662663
• Log P: 5.8662663
• Molar Refractivity: 127.2022 cm^3
• Polarizability: 50.74019 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White Powder

DETAILS

Toronto Research Chemicals - M299775

A useful synthetic intermediate.