[(2S,3aR,5S,6S,6aR)-2-cyano-2-methyl-6-(triphenylmethoxy)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl acetate

• ChemBase ID: 183700
• Molecular Formular: C29H27NO6
• Molecular Mass: 485.52778
• Monoisotopic Mass: 485.18383759
• SMILES: [C@H]12[C@@H](O[C@](O2)(C#N)C)O[C@H]([C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccccc1)COC(=O)C
• Canonical SMILES: N#C[C@]1(C)O[C@@H]2[C@H](O1)[C@H]([C@@H](O2)COC(=O)C)OC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-20(31)32-18-24-25(26-27(33-24)36-28(2,19-30)34-26)35-29(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-27H,18H2,1-2H3/t24-,25-,26+,27+,28-/m0/s1
• InChIKey: ASBOBFBLASTOAT-NIDMROIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3aR,5S,6S,6aR)-2-cyano-2-methyl-6-(triphenylmethoxy)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl acetate
• IUPAC Traditional name: [(2S,3aR,5S,6S,6aR)-2-cyano-2-methyl-6-(triphenylmethoxy)-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate

Database IDs

• PubChem SID: 164239610
• PubChem CID: 16395776

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.4679823
• LogD (pH = 7.4): 5.4679823
• Log P: 5.4679823
• Molar Refractivity: 131.4207 cm^3
• Polarizability: 51.680164 Å^3
• Polar Surface Area: 87.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds