methyl (2S,3S,4S,5R,6S)-3,4,5-tris(benzoyloxy)-6-{4-[(tert-butyldiphenylsilyl)oxy]-2,6-bis(propan-2-yl)phenoxy}oxane-2-carboxylate

• ChemBase ID: 163432
• Molecular Formular: C56H58O11Si
• Molecular Mass: 935.13862
• Monoisotopic Mass: 934.37483921
• SMILES: O(c1c(cc(cc1C(C)C)O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)C(C)C)[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2c(cc(cc2C(C)C)O[Si](C(C)(C)C)(c2ccccc2)c2ccccc2)C(C)C)[C@H]([C@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C56H58O11Si/c1-36(2)44-34-41(67-68(56(5,6)7,42-30-20-12-21-31-42)43-32-22-13-23-33-43)35-45(37(3)4)46(44)65-55-50(64-53(59)40-28-18-11-19-29-40)48(63-52(58)39-26-16-10-17-27-39)47(49(66-55)54(60)61-8)62-51(57)38-24-14-9-15-25-38/h9-37,47-50,55H,1-8H3/t47-,48-,49-,50+,55+/m0/s1
• InChIKey: MDCOYASBAZJWKP-WDAVSPPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(benzoyloxy)-6-{4-[(tert-butyldiphenylsilyl)oxy]-2,6-bis(propan-2-yl)phenoxy}oxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(benzoyloxy)-6-{4-[(tert-butyldiphenylsilyl)oxy]-2,6-diisopropylphenoxy}oxane-2-carboxylate
• Synonyms: 4-(tert-Butyldiphenylsilyl)hydroxy-2,6-bis(1-methylethyl)phenol Tri-O-benzoyl-1-O-β-D-Glucopyranosiduronic Acid Methyl Ester; 4-(tert-Butyldiphenylsilyl)hydroxy Propofol Tri-O-benzoyl-1-O-β-D-glucuronic Acid Methyl Ester

Database IDs

• PubChem SID: 162257567
• PubChem CID: 71314434

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 15.2919
• LogD (pH = 7.4): 15.2919
• Log P: 15.2919
• Molar Refractivity: 253.8848 cm^3
• Polarizability: 102.19844 Å^3
• Polar Surface Area: 132.89 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane

DETAILS

Toronto Research Chemicals - B691815

Protected Propofol metabolite.