(2S,4aR,6S,7R,8S,8aS)-6-(ethylsulfanyl)-7,8-bis(4-methoxyphenoxymethoxy)-2-(4-methoxyphenyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxine

• ChemBase ID: 168516
• Molecular Formular: C32H38O10S
• Molecular Mass: 614.70312
• Monoisotopic Mass: 614.21856842
• SMILES: [C@@H]12[C@@H]([C@@H]([C@@H](O[C@@H]1CO[C@@H](O2)c1ccc(cc1)OC)SCC)OCOc1ccc(cc1)OC)OCOc1ccc(cc1)OC
• Canonical SMILES: CCS[C@@H]1O[C@@H]2CO[C@@H](O[C@@H]2[C@@H]([C@@H]1OCOc1ccc(cc1)OC)OCOc1ccc(cc1)OC)c1ccc(cc1)OC
• InChI: InChI=1S/C32H38O10S/c1-5-43-32-30(40-20-38-26-16-12-24(35-4)13-17-26)29(39-19-37-25-14-10-23(34-3)11-15-25)28-27(41-32)18-36-31(42-28)21-6-8-22(33-2)9-7-21/h6-17,27-32H,5,18-20H2,1-4H3/t27-,28+,29+,30-,31+,32+/m1/s1
• InChIKey: GOMWIHWAXYLDIY-HBWHCFBTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4aR,6S,7R,8S,8aS)-6-(ethylsulfanyl)-7,8-bis(4-methoxyphenoxymethoxy)-2-(4-methoxyphenyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxine
• IUPAC Traditional name: (2S,4aR,6S,7R,8S,8aS)-6-(ethylsulfanyl)-7,8-bis(4-methoxyphenoxymethoxy)-2-(4-methoxyphenyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxine
• Synonyms: Ethyl 2,3-Di-O-(4-Methoxybenzy)-4,6-(4-methoxybenzylidene)-β-D-thiogalactopyranoside

Database IDs

• PubChem SID: 162262648
• PubChem CID: 71316564

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 6.161228
• LogD (pH = 7.4): 6.161228
• Log P: 6.161228
• Molar Refractivity: 158.0916 cm^3
• Polarizability: 63.79236 Å^3
• Polar Surface Area: 92.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid