tert-butyl 2-((4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate - CAS 124655-09-0

Name: tert-butyl 2-((4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB005963
Product Name:	tert-butyl 2-((4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate
CAS:	124655-09-0
Synonyms:	tert-butyl 2,4-dideoxy-3,5-O-(1-methylethylidene)-D-erythro-hexonate; 2,4-Dideoxy-3,5-O-(1-methylethylidene)-D-erythro-hexonic Acid 1,1-Dimethylethyl Ester; (4R,6S)-6-Hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester; 2-[(4R,6S)-6-(Hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic Acid tert-Butyl Ester

Technical Data

IUPAC Name:	tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
Description:	tert-butyl 2-((4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate is the impuritiy of Atorvastatin, a selective, competitive HMG-CoA reductase inhibitor.
Molecular Weight:	260.33
Molecular Formula:	C13H24O5
Canonical SMILES:	CC1(OC(CC(O1)CO)CC(=O)OC(C)(C)C)C
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+/m1/s1
InChI Key:	CFRUAOXMCVQMFP-ZJUUUORDSA-N
Boiling Point:	330.9±17.0 °C at 760 mmHg
Density:	1.0±0.1 g/cm3
Solubility:	Soluble in Chloroform, Methanol
Appearance:	Pale Yellow to Brown Oil to Thick Oil
Storage:	Store at -20°C
MDL:	MFCD08063915
LogP:	1.62070

GHS Hazard Statement:	H302: Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-110724133-A	Preparation method of pitavastatin calcium intermediate	20191030
EP-3532057-A1	Prodrugs of kallikrein inhibitors	20161031
US-2019382344-A1	Prodrugs of kallikrein inhibitors	20161031
WO-2018081513-A1	Prodrugs of kallikrein inhibitors	20161031
US-10759759-B2	Prodrugs of kallikrein inhibitors	20161031

Complexity:	292
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	260.16237386
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	260.16237386
Rotatable Bond Count:	5
Topological Polar Surface Area:	65 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1