2(1H)-Pentalenone, 5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-, (3aS-(3aalpha,4alpha,5beta,6aalpha))-
기본 정보
- CAS
74842-93-6- 표준 SMILES
O=C1C[C@H]2C[C@@H](OC(=O)c3ccccc3)[C@H](CO)[C@H]2C1- InChIKey
IFCJCYGBDIDFBS-SPWCGHHHSA-N- 분자식
- C16H18O4
- 평균 분자량
- 274.31 g/mol
- 단동위원소 질량
- 274.12050905
이름 및 식별자
- 우선 이름
- 2(1H)-Pentalenone, 5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-, (3aS-(3aalpha,4alpha,5beta,6aalpha))-
- IUPAC
- [(1S,2R,3aR,6aS)-1-(hydroxymethyl)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate
- 영어명
- 2(1H)-Pentalenone, 5-(benzoyloxy)hexahydro-4-(hydroxyMethyl)-, [3aS-(3a,4,5,6a)]-
- 분자식
- C16H18O4
- 분자량
- 274.31172
이름 및 동의어
74842-93-62(1H)-Pentalenone, 5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-, (3aS-(3aalpha,4alpha,5beta,6aalpha))-2(1H)-Pentalenone, 5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-, [3aS-(3aalpha,4alpha,5beta,6aalpha)]-RefChem:241210(1S,2R,3aR,6aS)-1-(hydroxymethyl)-5-oxooctahydropentalen-2-yl benzoate(1S,2R,3aR,6aS)-1-(hydroxymethyl)-5-oxo-octahydropentalen-2-yl benzoateProstaglandin Impurity 10(1R,5S,6S,7R)-7-Benzoyloxy-6-hydroxymethylbicyclo[3,3,0]octan-3-oneSCHEMBL107308572(1H)-Pentalenone, 5-(benzoyloxy)hexahydro-4-(hydroxyMethyl)-, [3aS-(3a,4,5,6a)]-IFCJCYGBDIDFBS-SPWCGHHHSA-NDTXSID201127500
이름 더 보기
Iloprost Intermediate2(1H)-Pentalenone, 5-(benzoyloxy)hexahydro-4-(hydroxymethyl)...2(1H)-Pentalenone, 5-(benzoyloxy)hexahydro-4-(hydroxyMethyl)-, [3aS-(3aa,4a,5b,6aa)]-5-(Benzoyloxy)hexahydro-4-(hydroxyMethyl)-[3aS-(3aα,4α,5β,6aα)]-(9CI)2(1H)-pentalenone2(1H)-Pentalenone, 5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-, [3aS-(3aα,4α,5β,6aα)]- (9CI)
[(1S,2R,3aR,6aS)-1-(hydroxymethyl)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate2(1H)-Pentalenone, 5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-, [3aS-(3aI+/-,4I+/-,5I(2),6aI+/-)]-
데이터베이스 식별자
- CAS
74842-93-6- PubChem CID
- 22822074
- DTXSID
DTXSID201127500
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 63.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 386
물리화학적 성질
- 끓는 점
- 438.5 · 438.5±30.0 °C(Predicted)
- 밀도
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 14.9 · 14.90±0.10(Predicted)
관련 반응
2건
화합물 노트
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