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

• ChemBase ID: 168517
• Molecular Formular: C32H38O11S
• Molecular Mass: 630.70252
• Monoisotopic Mass: 630.21348304
• SMILES: [C@@H]12[C@@H]([C@@H]([C@@H](O[C@@H]1CO[C@@H](O2)c1ccc(cc1)OC)S(=O)CC)OCOc1ccc(cc1)OC)OCOc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCO[C@@H]1[C@@H](O[C@H]2[C@@H]([C@@H]1OCOc1ccc(cc1)OC)O[C@H](OC2)c1ccc(cc1)OC)S(=O)CC
• InChI: InChI=1S/C32H38O11S/c1-5-44(33)32-30(41-20-39-26-16-12-24(36-4)13-17-26)29(40-19-38-25-14-10-23(35-3)11-15-25)28-27(42-32)18-37-31(43-28)21-6-8-22(34-2)9-7-21/h6-17,27-32H,5,18-20H2,1-4H3/t27-,28+,29+,30-,31+,32+,44?/m1/s1
• InChIKey: DHNUCUIIXCEVMF-KCKDPVGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4aR,6S,7R,8S,8aS)-6-(ethanesulfinyl)-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-(ethanesulfinyl)-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 S-Oxide

Database IDs

• PubChem SID: 162262649
• PubChem CID: 71316565

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): 4.4014626
• LogD (pH = 7.4): 4.4014626
• Log P: 4.4014626
• Molar Refractivity: 159.6173 cm^3
• Polarizability: 64.36811 Å^3
• Polar Surface Area: 109.37 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; Methanol; Tetrahydrofuran
• Apperance: White Crystalline Solid