TERT-ブチル(4R-CIS)-6-[(アセチルオキシ)メチル]-2,2-ジメチル-1,3-ジオキサン-4-アセタート

(4R-cis)-6-[(Acetyloxy)methyl]-2,2-dimethyl-1,3-dioxane-4-acetic acid, 1,1-dimethylethyl ester

HCID 9839384

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 154026-95-6
標準SMILES: CC(=O)OC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIKey: NGABCYSYENPREI-NEPJUHHUSA-N
分子式: C15H26O6
平均分子量: 302.36 g/mol
単同位体質量: 302.17293854

名称と識別子

優先名称: (4R-cis)-6-[(Acetyloxy)methyl]-2,2-dimethyl-1,3-dioxane-4-acetic acid, 1,1-dimethylethyl ester
IUPAC: tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
現地名: TERT-ブチル(4R-CIS)-6-[(アセチルオキシ)メチル]-2,2-ジメチル-1,3-ジオキサン-4-アセタート
英語名: tert-Butyl (4R-cis)-6-[(acetyloxy)methyl]-2,2-dimethyl-1,3-dioxane-4-acetate
分子式: C15H26O6
分子量: 302.36

名称と別名

(4R-cis)-6-[(Acetyloxy)methyl]-2,2-dimethyl-1,3-dioxane-4-acetic acid, 1,1-dimethylethyl ester(4R-cis)-6-((Acetyloxy)methyl)-2,2-dimethyl-1,3-dioxane-4-acetic acid, 1,1-dimethylethyl esterRefChem:403354688-142-5D-erythro-Hexonic acid, 2,4-dideoxy-3,5-O-(1-methylethylidene)-, 1,1-dimethylethyl ester, 6-acetate154026-95-6tert-Butyl (4R-cis)-6-[(acetyloxy)methyl]-2,2-dimethyl-1,3-dioxane-4-acetatetert-Butyl 2-((4R,6S)-6-(acetoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetateMFCD08458213C15H26O6tert-Butyl 2-[(4R,6S)-6-(Acetoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate[(4S,6R)-6-[2-(tert-butoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl acetate

名称をさらに表示

TERT-ブチル(4R-CIS)-6-[(アセチルオキシ)メチル]-2,2-ジメチル-1,3-ジオキサン-4-アセタート(4r-cis)-6-[(acetyloxy)methyl]-2,2-dimethyl-1,3-dioxane-4-acetic acid 1,1-dimethylethyl esterRosuvastatinD5Rosuvastatin P-1tert-butyl 2-((4Rtert-Butyl (4R-cis)-TERT BUTYL(4R-CIS)-63-dioxan-4-yl)acetate6S)-6-(acetoxyMethyl)-2Pitavastatin Impurity 62Rosuvastatin EP Impurity C4

1116473-61-0Rosuvastatin Calcium Impurity 7tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetatetert-Butyl 2-(cis-6-(acetoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetatetert-butyl 2Tert-butyl 2-[(4R,6S)-2,2-Dimethyl-6-[(methylcarbonyloxy)methyl]-1,3-dioxan-4-yl]acetatetert-butyl 2-{(4R,6S)-2,2-dimethyl-6-[(methylcarbonyloxy)methyl]-1,3-dioxan-4-yl}acetateSCHEMBL574108

データベース識別子

CAS: 154026-95-6
PubChem CID: 9839384
DTXSID: DTXSID30934900
EC Number: 688-142-5
Nikkaji: J1.647.738I

物性

構造計算による物性

XLogP: 1.6
極性表面積: 71.1 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 7
重原子数: 21
形式電荷: 0
複雑度: 382

物理化学的性質

沸点: 353.1 · 353.1±22.0 °C(Predicted)
比重(密度): 1.036 · 1.036±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: Chloroform (Slightly), Methanol (Slightly)
外見: Solid
色: Off-White
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-/m0/s1
InChIKey: NGABCYSYENPREI-RYUDHWBXSA-N
SMILES: C(OC(C)(C)C)(=O)C[C@@H]1C[C@@H](COC(=O)C)OC(O1)(C)C
CAS データベース: 154026 · 154026-95-6(CAS DataBase Reference)

化学的性質

化学的特性White or grey white solid powder

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.；There is 1 notification provided by 3 of 4 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (75%)

安全データ

注意喚起語: 警告
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H315

化学と産業

応用分野

使用Tert-butyl 2-[(4R,6S)-2,2-Dimethyl-6-[(methylcarbonyloxy)methyl]-1,3-dioxan-4-yl]acetate (Rosuvastatin Impurity 19) is an impurity of Rosuvastatin (R700500), a selective and competitive HMG-CoA reductase inhibitor.