1-[(2S,3aS,5S,6R,6aS)-6-hydroxy-2-(trichloromethyl)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

• ChemBase ID: 185741
• Molecular Formular: C8H11Cl3O6
• Molecular Mass: 309.52834
• Monoisotopic Mass: 307.96212111
• SMILES: [C@H]12[C@@H](O[C@H]([C@H]2O)C(O)CO)O[C@H](O1)C(Cl)(Cl)Cl
• Canonical SMILES: OCC([C@@H]1O[C@@H]2[C@H]([C@@H]1O)O[C@@H](O2)C(Cl)(Cl)Cl)O
• InChI: InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2?,3-,4+,5+,6+,7+/m1/s1
• InChIKey: OJYGBLRPYBAHRT-WHZJNLAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,3aS,5S,6R,6aS)-6-hydroxy-2-(trichloromethyl)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
• IUPAC Traditional name: 1-[(2S,3aS,5S,6R,6aS)-6-hydroxy-2-(trichloromethyl)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

Database IDs

• PubChem SID: 164241651
• PubChem CID: 16396378

CALCULATED PROPERTIES

• Acid pKa: 12.800186
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.08322292
• LogD (pH = 7.4): 0.08322121
• Log P: 0.08322294
• Molar Refractivity: 58.1489 cm^3
• Polarizability: 24.079504 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds