(3S,4S,6R)-3-Hexyltetrahydro-4-hydroxy-6-undecyl-2H-pyran-2-one

HCID 11013671

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 104801-96-9
표준 SMILES: CCCCCCCCCCC[C@@H]1C[C@H](O)[C@H](CCCCCC)C(=O)O1
InChIKey: LRXRIVSWHMVULO-HKBOAZHASA-N
분자식: C22H42O3
평균 분자량: 354.6 g/mol
단동위원소 질량: 354.3133952

이름 및 식별자

우선 이름: (3S,4S,6R)-3-Hexyltetrahydro-4-hydroxy-6-undecyl-2H-pyran-2-one
IUPAC: (3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one
영어명: 3-Hexyltetrahydro-4-hydroxy-6-undecyl-2H-pyran-2-one
분자식: C22H42O3
분자량: 354.57

이름 및 동의어

104801-96-9RefChem:208363(3S,4S,6R)-3-HEXYLTETRAHYDRO-4-HYDROXY-6-UNDECYL-2H-PYRAN-2-ONE(3S,4S,6R)-3-Hexyl-4-hydroxy-6-undecyltetrahydro-2H-pyran-2-one(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyl-tetrahydropyran-2-one(3S,4S,6R)-3-HEXYL-4-HYDROXY-6-UNDECYLOXAN-2-ONEMFCD09833467Orlistat intermediatePS-178053-HEXYLTETRAHYDRO-4-HYDROXY-6-UNDECYL-2H-PYRAN-2-ONE(3S,4S,6R)-tetrahydro-3-hexyl-4-hydroxy-6-undecyl-2H-pyran-2-oneSCHEMBL2234631

이름 더 보기

OrlistatImpurity37Orlistat Impurity 38Orlistat Impurity 40Oseltamivir Impurity 1563-hexyl-4-hydroxy-6-undecylte trahydro-2H-pyran-2-one

DTXSID80451930Orlistat Impurity 20(3S,4S,6R)SY472630CS-0309757D96786F719190(3S, 4S, 6R) tetrahydro-3-hexyl-4-hydroxy-6-undecyl-2H-pyran(3S, 4S, 6R) tetrahydro-3-hexyl-4-hydroxy-6-undecyl-2H-pyran-2-one

데이터베이스 식별자

CAS: 104801-96-9
PubChem CID: 11013671
DTXSID: DTXSID80451930
EC Number: 811-210-4
Nikkaji: J2.042.029D

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: 15
무거운 원자 수: 25
형식 전하: 0
복잡도: 329

물리화학적 성질

녹는점: 108 · 108-109 ºC
끓는 점: 483.2 · 483.2±28.0 °C(Predicted)
밀도: 0.931 · 0.931
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 13.57 · 13.57±0.60(Predicted)
InChI: InChI=1S/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3/t19-,20+,21+/m1/s1
InChIKey: LRXRIVSWHMVULO-HKBOAZHASA-N
SMILES: C1(=O)O[C@H](CCCCCCCCCCC)C[C@H](O)[C@@H]1CCCCCC

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

HS 번호: 29329990

화학 및 산업

응용 분야

용도(3S,4S,6R)-3-Hexyl-4-hydroxy-6-undecyltetrahydro-2H-pyran-2-one is used in preparation of Orlistat impurity F for quality control of Orlistat and its active pharmaceutical ingredient.