(6S,8R,8aR)-6-[(4-methylphenyl)sulfanyl]-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol

• ChemBase ID: 174173
• Molecular Formular: C20H22O5S
• Molecular Mass: 374.45068
• Monoisotopic Mass: 374.1187948
• SMILES: [C@H]1(C([C@@H](OC2COC(O[C@H]12)c1ccccc1)Sc1ccc(cc1)C)O)O
• Canonical SMILES: Cc1ccc(cc1)S[C@@H]1OC2COC(O[C@@H]2[C@@H](C1O)O)c1ccccc1
• InChI: InChI=1S/C20H22O5S/c1-12-7-9-14(10-8-12)26-20-17(22)16(21)18-15(24-20)11-23-19(25-18)13-5-3-2-4-6-13/h2-10,15-22H,11H2,1H3/t15?,16-,17?,18+,19?,20+/m1/s1
• InChIKey: XIHVGCBDTUPQRQ-HSUMRZPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S,8R,8aR)-6-[(4-methylphenyl)sulfanyl]-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
• IUPAC Traditional name: (6S,8R,8aR)-6-[(4-methylphenyl)sulfanyl]-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
• Synonyms: 4-Methylphenyl 4,6-O-(Phenylmethylene)-1-thio-β-D-galactopyranoside; 4-Methylphenyl 4,6-O-Benzylidene-β-D-thiogalactopyranoside

Database IDs

• CAS Number: 161007-96-1
• PubChem SID: 164230083
• PubChem CID: 71750547

CALCULATED PROPERTIES

• Acid pKa: 12.592308
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4779625
• LogD (pH = 7.4): 3.4779599
• Log P: 3.4779625
• Molar Refractivity: 98.6448 cm^3
• Polarizability: 39.486332 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; DMSO; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 163-164°C