methyl (2S,3S,4S,5R,6S)-6-{bis[(2H7)propan-2-yl](2H3)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase ID: 177014
• Molecular Formular: C19H28O7
• Molecular Mass: 368.42142
• Monoisotopic Mass: 368.18350324
• SMILES: O1[C@@H](Oc2c(cccc2C(C)C)C(C)C)[C@@H](O)[C@H]([C@@H]([C@@H]1C(=O)OC)O)O
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2c(cccc2C(C)C)C(C)C)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C19H28O7/c1-9(2)11-7-6-8-12(10(3)4)16(11)25-19-15(22)13(20)14(21)17(26-19)18(23)24-5/h6-10,13-15,17,19-22H,1-5H3/t13-,14-,15+,17-,19+/m0/s1
• InChIKey: WYGDARKRJVGPEA-BBHOWBALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6S)-6-{bis[(^2H₇)propan-2-yl](^2H₃)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R,6S)-6-{bis[(^2H₇)propan-2-yl](^2H₃)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylate
• Synonyms: 2,6-Bis(1-methylethyl)phenyl-d17 β-D-Glucopyranosiduronic Acid Methyl Ester; Propofol Glucuronide-d17 Methyl Ester

Database IDs

• PubChem SID: 164232924
• PubChem CID: 71751826

CALCULATED PROPERTIES

• Acid pKa: 12.165677
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.3577993
• LogD (pH = 7.4): 2.357792
• Log P: 2.3577993
• Molar Refractivity: 93.2014 cm^3
• Polarizability: 37.60999 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - P829812

Labelled Propofol β-D-Glucuronide methyl ester (P829810). Propofol β-D-Glucuronide methyl ester is a precursor to metabolite Propofol β-D-Glucuronide (P829780).