(E)-N-{1-[(4R,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-2-(triphenylmethoxy)ethylidene}hydroxylamine

• ChemBase ID: 161392
• Molecular Formular: C35H35NO6
• Molecular Mass: 565.6555
• Monoisotopic Mass: 565.24643785
• SMILES: [C@H]12C([C@H](O[C@@H]1OCc1ccccc1)/C(=N/O)/COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(O2)(C)C
• Canonical SMILES: O/N=C(/[C@H]1O[C@@H]([C@@H]2C1OC(O2)(C)C)OCc1ccccc1)\COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H35NO6/c1-34(2)41-31-30(40-33(32(31)42-34)38-23-25-15-7-3-8-16-25)29(36-37)24-39-35(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,30-33,37H,23-24H2,1-2H3/b36-29+/t30-,31?,32-,33+/m1/s1
• InChIKey: MEWHXXQJPZKJKR-MHOUWKAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{1-[(4R,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-2-(triphenylmethoxy)ethylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{1-[(4R,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(triphenylmethoxy)ethylidene}hydroxylamine
• Synonyms: Phenylmethyl 2,3-O-(1-Methylethylidene)-6-O-(triphenylmethyl)-α-D-lyxo-hexofuranosid-5-ulose Oxime; Benzyl 2,3-O-Isopropylidene-6-O-trityl-5-keto-α-D-mannofuranoside, 5-Oxime

Database IDs

• CAS Number: 91364-14-6
• PubChem SID: 162255527
• PubChem CID: 46783518

CALCULATED PROPERTIES

• Acid pKa: 5.008983
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 6.7815704
• LogD (pH = 7.4): 5.3150544
• Log P: 7.410033
• Molar Refractivity: 160.2755 cm^3
• Polarizability: 62.770725 Å^3
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Foam