(3aS,5R,6R,7S,7aR)-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-2-phenyl-hexahydro-[1,3]dioxolo[4,5-b]pyran; methoxymethane

• ChemBase ID: 169098
• Molecular Formular: C30H35FO8
• Molecular Mass: 542.5925032
• Monoisotopic Mass: 542.2315963
• SMILES: [C@@H]12[C@@H]([C@@H]([C@H](O[C@H]1OC(O2)c1ccccc1)F)OCc1ccc(cc1)OC)OCc1ccc(cc1)OC.COC
• Canonical SMILES: COc1ccc(cc1)CO[C@@H]1[C@H](OCc2ccc(cc2)OC)[C@@H](F)O[C@@H]2[C@@H]1OC(O2)c1ccccc1.COC
• InChI: InChI=1S/C28H29FO7.C2H6O/c1-30-21-12-8-18(9-13-21)16-32-23-24(33-17-19-10-14-22(31-2)15-11-19)26(29)35-28-25(23)34-27(36-28)20-6-4-3-5-7-20;1-3-2/h3-15,23-28H,16-17H2,1-2H3;1-2H3/t23-,24-,25-,26+,27?,28-;/m1./s1
• InChIKey: MORQBMNTBQXWET-SHAZAECOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,5R,6R,7S,7aR)-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-2-phenyl-hexahydro-[1,3]dioxolo[4,5-b]pyran; methoxymethane
• IUPAC Traditional name: (3aS,5R,6R,7S,7aR)-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-2-phenyl-hexahydro-[1,3]dioxolo[4,5-b]pyran; methyl ether
• Synonyms: Fluoro 4,6-O-Benzylidene-2,3-di-O-(4-methoxybenzyl)-α-D-galactopyranoside

Database IDs

• PubChem SID: 162263230
• PubChem CID: 71316814

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.6788387
• LogD (pH = 7.4): 5.6788387
• Log P: 5.6788387
• Molar Refractivity: 128.1475 cm^3
• Polarizability: 50.99783 Å^3
• Polar Surface Area: 64.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 115-117°C