trimethyl({[(2R,3R,4S,5R,6S)-6-[(4-methylphenyl)sulfanyl]-3,4,5-tris[(trimethylsilyl)oxy]oxan-2-yl]methoxy})silane

• ChemBase ID: 141409
• Molecular Formular: C25H50O5SSi4
• Molecular Mass: 575.0685
• Monoisotopic Mass: 574.24560183
• SMILES: Cc1ccc(cc1)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
• Canonical SMILES: Cc1ccc(cc1)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@H]([C@@H]([C@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
• InChI: InChI=1S/C25H50O5SSi4/c1-19-14-16-20(17-15-19)31-25-24(30-35(11,12)13)23(29-34(8,9)10)22(28-33(5,6)7)21(27-25)18-26-32(2,3)4/h14-17,21-25H,18H2,1-13H3/t21-,22-,23+,24-,25+/m1/s1
• InChIKey: FVWMHGKJMGETAM-RXFVIIJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl({[(2R,3R,4S,5R,6S)-6-[(4-methylphenyl)sulfanyl]-3,4,5-tris[(trimethylsilyl)oxy]oxan-2-yl]methoxy})silane
• IUPAC Traditional name: trimethyl({[(2R,3R,4S,5R,6S)-6-[(4-methylphenyl)sulfanyl]-3,4,5-tris[(trimethylsilyl)oxy]oxan-2-yl]methoxy})silane
• Synonyms: p-Tolyl 1-thio-2,3,4,6-tetra-O-(trimethylsilyl)-β-D-glucopyranoside; 对甲苯基-1-硫代-2,3,4,6-四-O-(三甲基硅基)-β-D-吡喃葡萄糖苷

Database IDs

• CAS Number: 942043-17-6
• MDL Number: MFCD11045369
• PubChem SID: 162235643
• PubChem CID: 44195756

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 8.711
• LogD (pH = 7.4): 8.711
• Log P: 8.711
• Molar Refractivity: 136.2648 cm^3
• Polarizability: 62.762352 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.5%; 97%
• Empirical Formula (Hill Notation): C25H50O5SSi4

DETAILS

Sigma Aldrich - 689149

Packaging
100, 500 mg in glass bottle