(4R-시스)-6-히드록시메틸-2,2-디메틸-1,3-디옥산-4-아세트산1,1-디메틸에틸에스테르

tert-Butyl 2,4-dideoxy-3,5-O-(1-methylethylidene)-D-erythro-hexonate

HCID 9816650CAS 124655-09-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)OC(=O)C[C@H]1C[C@@H](CO)OC(C)(C)O1
InChIKey: CFRUAOXMCVQMFP-ZJUUUORDSA-N
분자식: C13H24O5
평균 분자량: 260.33 g/mol
단동위원소 질량: 260.16237387

이름 및 식별자

우선 이름: 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
현지명: (4R-시스)-6-히드록시메틸-2,2-디메틸-1,3-디옥산-4-아세트산1,1-디메틸에틸에스테르
영어명: (4R-Cis)-6-Hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetic acid 1,1-dimethylethyl ester
분자식: C13H24O5
분자량: 260.33

이름 및 동의어

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

이름 더 보기

(4R-시스)-6-히드록시메틸-2,2-디메틸-1,3-디옥산-4-아세트산1,1-디메틸에틸에스테르124665-09-0Rosuva 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

데이터베이스 식별자

CAS: 124655-09-0、611205-80-2
PubChem CID: 9816650
DTXSID: DTXSID50431244
EC Number: 432-960-5、684-596-3
Nikkaji: J673.768D

물성

구조 계산 물성

XLogP: 1
극성 표면적: 65 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 18
형식 전하: 0
복잡도: 292

물리화학적 성질

끓는 점: 331 °C · 331°C
밀도: 1.03 · 1.030
굴절률: 1.45 · 1.4500-1.4540
인화점: 113 °C · 113°C
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 기름
산도 계수 (pKa): 14.25 · 14.25±0.10(Predicted)
색상: 연한 노란색에서 갈색까지
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