2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6-(benzyloxy)-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate

• ChemBase ID: 186983
• Molecular Formular: C23H24Cl3NO7
• Molecular Mass: 532.79816
• Monoisotopic Mass: 531.06183515
• SMILES: [C@H]1([C@H]([C@@H]2OC(OC[C@H]2O[C@@H]1OCc1ccccc1)c1ccccc1)O)NC(=O)OCC(Cl)(Cl)Cl
• Canonical SMILES: O=C(N[C@H]1[C@@H](OCc2ccccc2)O[C@H]2[C@H]([C@@H]1O)OC(OC2)c1ccccc1)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C23H24Cl3NO7/c24-23(25,26)13-32-22(29)27-17-18(28)19-16(12-31-20(34-19)15-9-5-2-6-10-15)33-21(17)30-11-14-7-3-1-4-8-14/h1-10,16-21,28H,11-13H2,(H,27,29)/t16-,17-,18-,19-,20?,21+/m1/s1
• InChIKey: XMEBXXLUCWHXEB-YVYPMRBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6-(benzyloxy)-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate
• IUPAC Traditional name: 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6-(benzyloxy)-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamate

Database IDs

• PubChem SID: 164242893
• PubChem CID: 16396707

CALCULATED PROPERTIES

• Acid pKa: 10.770327
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.5065494
• LogD (pH = 7.4): 4.5063877
• Log P: 4.5065517
• Molar Refractivity: 124.8502 cm^3
• Polarizability: 49.732246 Å^3
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds