[(2S,3aR,5R,6R,7S,7aR)-6,7-bis(acetyloxy)-2-cyano-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

• ChemBase ID: 184395
• Molecular Formular: C15H19NO9
• Molecular Mass: 357.31266
• Monoisotopic Mass: 357.10598119
• SMILES: [C@@H]12[C@H]([C@@H]([C@H](O[C@@H]1O[C@](O2)(C#N)C)COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: N#C[C@]1(C)O[C@@H]2[C@H](O1)[C@@H](OC(=O)C)[C@@H]([C@H](O2)COC(=O)C)OC(=O)C
• InChI: InChI=1S/C15H19NO9/c1-7(17)20-5-10-11(21-8(2)18)12(22-9(3)19)13-14(23-10)25-15(4,6-16)24-13/h10-14H,5H2,1-4H3/t10-,11-,12+,13-,14-,15+/m1/s1
• InChIKey: KKCSJTRPBSCHFU-KYFQHEKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3aR,5R,6R,7S,7aR)-6,7-bis(acetyloxy)-2-cyano-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
• IUPAC Traditional name: [(2S,3aR,5R,6R,7S,7aR)-6,7-bis(acetyloxy)-2-cyano-2-methyl-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

Database IDs

• PubChem SID: 164240305
• PubChem CID: 7076519

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.08018351
• LogD (pH = 7.4): -0.08018351
• Log P: -0.08018351
• Molar Refractivity: 75.8848 cm^3
• Polarizability: 31.497927 Å^3
• Polar Surface Area: 130.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds