3-Hexyl-4-((R)-2-hydroxytridecyl)-2-oxetanone, (3S,4S)-

HCID 10428248

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 104872-06-2
표준 SMILES: CCCCCCCCCCC[C@@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCC
InChIKey: RSOUWOFYULUWNE-HKBOAZHASA-N
분자식: C22H42O3
평균 분자량: 354.6 g/mol
단동위원소 질량: 354.3133952

이름 및 식별자

우선 이름: 3-Hexyl-4-((R)-2-hydroxytridecyl)-2-oxetanone, (3S,4S)-
IUPAC: (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one
영어명: (3S,4S)-3-Hexyl-4-[(R)-2-(hydroxytridecyl)]oxetan-2-one
분자식: C22H42O3
분자량: 354.57

이름 및 동의어

104872-06-2(3S,4S)-3-Hexyl-4-((R)-2-hydroxytridecyl)-2-oxetanone(3S,4S)-3-HEXYL-4-[(2R)-2-HYDROXYTRIDECYL]-2-OXETANONEBJV8QU12YI3-Hexyl-4-((R)-2-hydroxytridecyl)-2-oxetanone, (3S,4S)-2-Oxetanone, 3-hexyl-4-((2R)-2-hydroxytridecyl)-, (3S,4S)-DTXSID90146800EC 418-650-2(3S,4S)-3-hexyl-4-[(R)-2-hydroxytridecyl]-2-oxetanone(3S,4S)-3-Hexyl-4-((2R)-2-hydroxytridecyl)-2-oxetanoneRefChem:502213DTXCID1069291

이름 더 보기

Orlistat Impurity AOrlistat Impurity 43Orlistat Related CoMpound AOrlistat USP Related Compound AOrlistat Related Compound A (25 mg)Orlistat Impurity 1（Orlistat USP RC A）Orlistat impurity 2/Orlistat USP Related Compound A4S)-3-HEXYL-4-[(R)-2-(HYDROXYTRIDECYL)]OXETAN-2-ONE(3S,4S)-3-hexyl-4-[(2R)-2-Hydroxytridecyl]-2-oxetane

418-650-2(3S,4S)-3-Hexyl-4-((R)-2-hydroxytridecyl)oxetan-2-oneOrlistat USP RC A(3S,4S)-3-HEXYL-4-[(2R)-2-HYDROXYTRIDECYL]OXETAN-2-ONEUNII-BJV8QU12YI(3S,4S)-3-Hexyl-4-[(2R)-2-hydroxytridecyl]-2-oxetanone; 2-Oxetanone, 3-hexyl-4-(2-hydroxytridecyl)-, [3S-[3a,4ss(S*)]]-; Orlistat Related Compound A (USP)Orlistat USP Rc A(3S,4S)-3-HEXYL-4-[(R)-2-(HYDROXYTRIDECYL)]OXETAN-2-ONE

데이터베이스 식별자

CAS: 104872-06-2
PubChem CID: 10428248
DTXSID: DTXSID90146800
UNII: BJV8QU12YI
EC Number: 418-650-2、682-528-7
Nikkaji: J1.214.333H

물성

구조 계산 물성

XLogP: 8.3
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 17
무거운 원자 수: 25
형식 전하: 0
복잡도: 329

물리화학적 성질

녹는점: 61 · 61-62 °C
끓는 점: 467.9 · 467.9±18.0 °C(Predicted)
밀도: 0.935 · 0.935
저장 조건: -20 °C · Inert atmosphere,Store in freezer, under -20°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 14.71 · 14.71±0.20(Predicted)
색상: 흰색에서 황백색까지
주요 응용: 의약품(소분자)
InChI: 1S/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21-20(22(24)25-21)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3/t19-,20+,21+/m1/s1
InChIKey: RSOUWOFYULUWNE-HKBOAZHASA-N
SMILES: O1[C@H]([C@@H](C1=O)CCCCCC)C[C@H](O)CCCCCCCCCCC

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Warning

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory InformationStatus: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/12947

Hazard Classes and Categories · 4건

Aquatic Acute 1 (100%)

Skin Sens. 1 (100%)

Hazardous to the aquatic environment (acute) - category 1

Aquatic Acute 1

안전 데이터

HS 번호: 2932206000
risk_code: 50/53
hazard_code: N
safety_code: 60-61
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도(3S,4S)-3-Hexyl-4-[(2R)-2-hydroxytridecyl]-2-oxetanone is an analog of Tetrahydrolipstatin, an inhibitor of the hydrolysis of endocannabinoid 2-arachidonoylglycerol (2-AG), also an intermediate in the preparation of Orlistat (O686500).