(2R,3R,4aS,5S,7S,8R,8aS)-2,3-dimethoxy-2,3,5-trimethyl-7-(phenylsulfanyl)-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-8-ol

• ChemBase ID: 176462
• Molecular Formular: C18H26O6S
• Molecular Mass: 370.46044
• Monoisotopic Mass: 370.14500955
• SMILES: [C@H]1(O[C@H]([C@@H]([C@H]2O[C@@]([C@](O[C@@H]12)(C)OC)(C)OC)O)Sc1ccccc1)C
• Canonical SMILES: CO[C@]1(C)O[C@@H]2[C@@H](O)[C@@H](O[C@H]([C@@H]2O[C@@]1(C)OC)C)Sc1ccccc1
• InChI: InChI=1S/C18H26O6S/c1-11-14-15(24-18(3,21-5)17(2,20-4)23-14)13(19)16(22-11)25-12-9-7-6-8-10-12/h6-11,13-16,19H,1-5H3/t11-,13+,14-,15-,16-,17+,18+/m0/s1
• InChIKey: JHXHAILUWYHROB-WCUKIIJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4aS,5S,7S,8R,8aS)-2,3-dimethoxy-2,3,5-trimethyl-7-(phenylsulfanyl)-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-8-ol
• IUPAC Traditional name: (2R,3R,4aS,5S,7S,8R,8aS)-2,3-dimethoxy-2,3,5-trimethyl-7-(phenylsulfanyl)-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
• Synonyms: Phenyl 6-deoxy-3,4-O-[(1R,2R)-1,2-dimethoxy-1,2-dimethyl-1,2-ethanediyl]-1-thio-α-L-mannopyranoside; Phenyl 3,4-O-(2,3-Dimethoxybutan-2,3-diyl)-1-thio-α-L-rhamnopyranoside

Database IDs

• CAS Number: 202824-32-6
• PubChem SID: 164232372
• PubChem CID: 10619167

CALCULATED PROPERTIES

• Acid pKa: 12.7765045
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0150306
• LogD (pH = 7.4): 3.0150287
• Log P: 3.0150306
• Molar Refractivity: 94.3155 cm^3
• Polarizability: 38.14615 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 123-127°C

Safety Information

• Storage Condition: -20°C Freezer