CAS 124655-09-0 tert-Butyl 2,4-dideoxy-3,5-O-(1-methylethylidene)-D-erythro-hexonate (HCID 9816650)

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Basic information

CAS: 124655-09-0
Standard SMILES: CC(C)(C)OC(=O)C[C@H]1C[C@@H](CO)OC(C)(C)O1
InChIKey: CFRUAOXMCVQMFP-ZJUUUORDSA-N
Molecular formula: C13H24O5
Average molar mass: 260.33 g/mol
Monoisotopic mass: 260.16237387

Names & identifiers

Preferred name: tert-Butyl 2,4-dideoxy-3,5-O-(1-methylethylidene)-D-erythro-hexonate
IUPAC: tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
English name: (4R-Cis)-6-Hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetic acid 1,1-dimethylethyl ester
Molecular formula: C13H24O5
Molecular weight: 260.33

Names & synonyms

tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetatetert-butyl 2-((4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetateDTXSID50431244EC 432-960-5D-Erythro-hexanoic acid 2,4-dideoxy-3,5-O-(1-methylethylidene)-1,1-dimethylethylestertert-Butyl 2,4-dideoxy-3,5-O-(1-methylethylidene)-D-erythro-hexonateRefChem:892179DTXCID60382076432-960-5684-596-3124655-09-0(4R-Cis)-6-Hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetic acid 1,1-dimethylethyl ester

Show more names

124665-09-0Rosuva int D6Kaneka alcoholRosuvastatin P-2(4R-Cis)-6-HydroxymeAtorvastatin calcium-12Rosuvastatin side-chainsPitavastatin Impurity 63ROSVASTATIN INTERMEDIATES

tert-Butyl (3R,5S)-6-hydroxy-3,5-O-isopropylidene-3,5-dihydroxyhexanoateMFCD08063915(4R,6S)-6-Hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl EsterSCHEMBL247199(4R-cis)-6-Hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetic acid-1,1-dimethyethyl esterRosuvastatin Calcium Impurity 6D-erythro-Hexonic acid, 2,4-dideoxy-3,5-O-(1-methylethylidene)-, 1,1-dimethylethyl ester611205-80-2

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 65 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 18
Formal charge: 0
Complexity: 292

Physicochemical properties

Boiling point: 331 °C · 331°C
Density: 1.03 · 1.030
refractive index: 1.45 · 1.4500-1.4540
Flash point: 113 °C · 113°C
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
pka: 14.25 · 14.25±0.10(Predicted)
color: Pale Yellow to Brown
InChI: InChI=1S/C13H24O5/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h9-10,14H,6-8H2,1-5H3/t9-,10-/m0/s1
InChIKey: CFRUAOXMCVQMFP-ZJUUUORDSA-N
SMILES: C(OC(C)(C)C)(=O)C[C@@H]1C[C@@H](CO)OC(O1)(C)C
CAS DataBase Reference: 124655 · 124655-09-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements