(1R,2R,7S,9S)-8-benzyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane

• ChemBase ID: 161503
• Molecular Formular: C27H27NO4
• Molecular Mass: 429.50758
• Monoisotopic Mass: 429.19400835
• SMILES: O1C(O[C@@H]2[C@H](C1)N([C@@H]1[C@H]2OC(OC1)c1ccccc1)Cc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1[C@H]2COC(O[C@H]2[C@H]2[C@@H]1COC(O2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H27NO4/c1-4-10-19(11-5-1)16-28-22-17-29-26(20-12-6-2-7-13-20)31-24(22)25-23(28)18-30-27(32-25)21-14-8-3-9-15-21/h1-15,22-27H,16-18H2/t22-,23-,24+,25+,26?,27?/m0/s1
• InChIKey: FUFUWIXEZSOGPO-CGUHHIJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,7S,9S)-8-benzyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.0^2,^7]tridecane
• IUPAC Traditional name: (1R,2R,7S,9S)-8-benzyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.0^2,^7]tridecane
• Synonyms: N-Benzyl-1,3:4,6-di-O-benzylidene-2,5-dideoxy-2,5-imino-L-iditol

Database IDs

• CAS Number: 1144513-20-1
• PubChem SID: 162255638
• PubChem CID: 10950035

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.63506
• LogD (pH = 7.4): 5.5138807
• Log P: 5.551936
• Molar Refractivity: 120.2489 cm^3
• Polarizability: 48.18561 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Crystalline Solid