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

• ChemBase ID: 178908
• Molecular Formular: C40H40O10
• Molecular Mass: 680.7396
• Monoisotopic Mass: 680.26214748
• SMILES: c1(c(c(ccc1)C(C)C)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2c(cccc2C(C)C)C(C)C)[C@H]([C@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C40H40O10/c1-24(2)29-22-15-23-30(25(3)4)31(29)49-40-35(48-38(43)28-20-13-8-14-21-28)33(47-37(42)27-18-11-7-12-19-27)32(34(50-40)39(44)45-5)46-36(41)26-16-9-6-10-17-26/h6-25,32-35,40H,1-5H3/t32-,33-,34-,35+,40+/m0/s1
• InChIKey: GARPNTFZHJDPML-HUWDLILZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(benzoyloxy)-6-[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-(2,6-diisopropylphenoxy)oxane-2-carboxylate
• Synonyms: 2,3,4-Tri-O-benzoyl Propofol-β-D-glucuronide Methyl Ester

Database IDs

• PubChem SID: 164234818
• PubChem CID: 71752684

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 9.8436985
• LogD (pH = 7.4): 9.8436985
• Log P: 9.8436985
• Molar Refractivity: 182.6674 cm^3
• Polarizability: 72.054794 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid

Safety Information

• Storage Condition: Refrigerator