[(2R,3S,5R,6S)-3,5-bis(acetyloxy)-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate

• ChemBase ID: 192118
• Molecular Formular: C15H18N2O8
• Molecular Mass: 354.31202
• Monoisotopic Mass: 354.10631555
• SMILES: C1([C@H]([C@H](O[C@@H]([C@H]1OC(=O)C)COC(=O)C)OC)OC(=O)C)(C#N)C#N
• Canonical SMILES: CO[C@H]1O[C@H](COC(=O)C)[C@H](C([C@H]1OC(=O)C)(C#N)C#N)OC(=O)C
• InChI: InChI=1S/C15H18N2O8/c1-8(18)22-5-11-12(23-9(2)19)15(6-16,7-17)13(24-10(3)20)14(21-4)25-11/h11-14H,5H2,1-4H3/t11-,12-,13+,14+/m1/s1
• InChIKey: KLEUJFZFOTXPJK-MQYQWHSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,5R,6S)-3,5-bis(acetyloxy)-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,5R,6S)-3,5-bis(acetyloxy)-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164248028
• PubChem CID: 7081661

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.8047837
• LogD (pH = 7.4): -0.8047837
• Log P: -0.8047837
• Molar Refractivity: 77.1843 cm^3
• Polarizability: 31.351938 Å^3
• Polar Surface Area: 144.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds