(2S,3R,4R,5S,6S)-4,5,6-tris(acetyloxy)-2-methyloxan-3-yl acetate

• ChemBase ID: 178197
• Molecular Formular: C14H20O9
• Molecular Mass: 332.3032
• Monoisotopic Mass: 332.11073222
• SMILES: [C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C14H20O9/c1-6-11(20-7(2)15)12(21-8(3)16)13(22-9(4)17)14(19-6)23-10(5)18/h6,11-14H,1-5H3/t6-,11+,12+,13-,14-/m0/s1
• InChIKey: QZQMGQQOGJIDKJ-CSHNMWLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5S,6S)-4,5,6-tris(acetyloxy)-2-methyloxan-3-yl acetate
• IUPAC Traditional name: (2S,3R,4R,5S,6S)-4,5,6-tris(acetyloxy)-2-methyloxan-3-yl acetate
• Synonyms: 3,2',3',4'-Tetraacetyl Ethynyl Estradiol 17-β-D-Glucuronide Methyl Ester

Database IDs

• PubChem SID: 164234107
• PubChem CID: 11088873

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.12112761
• LogD (pH = 7.4): -0.12112761
• Log P: -0.12112761
• Molar Refractivity: 70.9857 cm^3
• Polarizability: 29.858467 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane

DETAILS

Toronto Research Chemicals - T278950

A glucuronide derivative of Ethynyl Estradiol.