[(4S,6R)-6-[2-(tert-butoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl acetate

• ChemBase ID: 866349
• Molecular Formular: C15H26O6
• Molecular Mass: 302.36334
• Monoisotopic Mass: 302.17293855
• SMILES: O=C(OC(C)(C)C)C[C@H]1C[C@@H](COC(=O)C)OC(O1)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)C[C@H]1C[C@@H](COC(=O)C)OC(O1)(C)C
• InChI: InChI=1S/C15H26O6/c1-10(16)18-9-12-7-11(19-15(5,6)20-12)8-13(17)21-14(2,3)4/h11-12H,7-9H2,1-6H3/t11-,12+/m1/s1
• InChIKey: NGABCYSYENPREI-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4S,6R)-6-[2-(tert-butoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl acetate
• IUPAC Traditional name: [(4S,6R)-6-[2-(tert-butoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl acetate
• Synonyms: (4R-Cis)-6-[(acetyloxy)Methyl]-2,2-diMethyl-1,3-dioxane-4-acetic acid,1,1-diMethylethyl ester; (4R-cis)-6-[(乙酰氧基)甲基]-2,2-二甲基-1,3-二氧六环-4-乙酸叔丁酯

Database IDs

• CAS Number: 154026-95-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3391125
• LogD (pH = 7.4): 1.3391125
• Log P: 1.3391125
• Molar Refractivity: 75.7689 cm^3
• Polarizability: 30.62362 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true