(4aR,6S,7R,8R,8aS)-6-(benzyloxy)-2-phenyl-7-{[(2,2,2-trichloroethoxy)carbonyl]amino}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl acetate

• ChemBase ID: 186868
• Molecular Formular: C25H26Cl3NO8
• Molecular Mass: 574.83484
• Monoisotopic Mass: 573.07239984
• SMILES: [C@H]1([C@H]([C@H](O[C@H]2[C@H]1OC(OC2)c1ccccc1)OCc1ccccc1)NC(=O)OCC(Cl)(Cl)Cl)OC(=O)C
• Canonical SMILES: O=C(N[C@H]1[C@@H](OCc2ccccc2)O[C@H]2[C@H]([C@@H]1OC(=O)C)OC(OC2)c1ccccc1)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C25H26Cl3NO8/c1-15(30)35-21-19(29-24(31)34-14-25(26,27)28)23(32-12-16-8-4-2-5-9-16)36-18-13-33-22(37-20(18)21)17-10-6-3-7-11-17/h2-11,18-23H,12-14H2,1H3,(H,29,31)/t18-,19-,20-,21-,22?,23+/m1/s1
• InChIKey: ZFSGADDXYQUIBB-UWPRFDSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6S,7R,8R,8aS)-6-(benzyloxy)-2-phenyl-7-{[(2,2,2-trichloroethoxy)carbonyl]amino}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl acetate
• IUPAC Traditional name: (4aR,6S,7R,8R,8aS)-6-(benzyloxy)-2-phenyl-7-{[(2,2,2-trichloroethoxy)carbonyl]amino}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl acetate

Database IDs

• PubChem SID: 164242778
• PubChem CID: 16396679

CALCULATED PROPERTIES

• Acid pKa: 10.785022
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.947675
• LogD (pH = 7.4): 4.9475183
• Log P: 4.947677
• Molar Refractivity: 134.0017 cm^3
• Polarizability: 53.588886 Å^3
• Polar Surface Area: 101.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers & Rotamers
• Classification: Derivatives & analogs of Natural Compounds