(4aS,6R,7R,7aR)-6-({[bis(2-cyanoethoxy)phosphoryl]oxy}methyl)-2,2-dimethyl-hexahydrofuro[3,2-d][1,3]dioxin-7-yl acetate

• ChemBase ID: 159137
• Molecular Formular: C17H25N2O9P
• Molecular Mass: 432.362161
• Monoisotopic Mass: 432.12976702
• SMILES: [C@@H]12[C@@H]([C@H](O[C@@H]1COC(O2)(C)C)COP(=O)(OCCC#N)OCCC#N)OC(=O)C
• Canonical SMILES: N#CCCOP(=O)(OC[C@H]1O[C@H]2[C@@H]([C@@H]1OC(=O)C)OC(OC2)(C)C)OCCC#N
• InChI: InChI=1S/C17H25N2O9P/c1-12(20)26-15-14(27-13-10-22-17(2,3)28-16(13)15)11-25-29(21,23-8-4-6-18)24-9-5-7-19/h13-16H,4-5,8-11H2,1-3H3/t13-,14+,15+,16+/m0/s1
• InChIKey: YDWCHPGRHWOJBO-ZJIFWQFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,6R,7R,7aR)-6-({[bis(2-cyanoethoxy)phosphoryl]oxy}methyl)-2,2-dimethyl-hexahydrofuro[3,2-d][1,3]dioxin-7-yl acetate
• IUPAC Traditional name: (4aS,6R,7R,7aR)-6-({[bis(2-cyanoethoxy)phosphoryl]oxy}methyl)-2,2-dimethyl-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl acetate
• Synonyms: 4-O-Acetyl-2,5-anhydro-1,3-O-isopropylidene-6-[bis(2-cyanoethyl)phosphoryl]-D-glucitol

Database IDs

• CAS Number: 1041021-85-5
• PubChem SID: 162253272
• PubChem CID: 71312820

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.24652001
• LogD (pH = 7.4): -0.24652001
• Log P: -0.24652001
• Molar Refractivity: 95.6161 cm^3
• Polarizability: 38.86 Å^3
• Polar Surface Area: 146.33 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Yellow Syrup