tert-butyl 2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

• ChemBase ID: 147801
• Molecular Formular: C14H23NO4
• Molecular Mass: 269.33672
• Monoisotopic Mass: 269.16270822
• SMILES: CC1(O[C@@H](C[C@@H](O1)CC(=O)OC(C)(C)C)CC#N)C
• Canonical SMILES: N#CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C
• InChI: InChI=1S/C14H23NO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h10-11H,6,8-9H2,1-5H3/t10-,11-/m1/s1
• InChIKey: DPNRMEJBKMQHMC-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• Synonyms: tert-Butyl (4R,6R)-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate; (4R-Cis)-1,1-Dimethylethyl-6-cyanomethyl-2,2-dimethyl-1,3-dioxane-4-acetate; (4R,6R)-6-氰甲基-2,2-二甲基-1,3-二氧六环-4-乙酸叔丁酯

Database IDs

• CAS Number: 125971-94-0
• MDL Number: MFCD03093958
• PubChem SID: 24878377; 162241984
• PubChem CID: 2734287

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.361034
• LogD (pH = 7.4): 1.361034
• Log P: 1.361034
• Molar Refractivity: 70.0884 cm^3
• Polarizability: 27.82382 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-69 °C(lit.)
• Optical Rotation: [α]20/D -10°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C14H23NO4

DETAILS

Sigma Aldrich - 539015

Packaging
1 g in glass bottle