기본 정보
- CAS
97233-10-8- 표준 SMILES
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@@H](O)C(=C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12- InChIKey
SDFKKMBWIQKUOQ-OJHKDIARSA-N- 분자식
- C20H26O6
- 평균 분자량
- 362.4 g/mol
- 단동위원소 질량
- 362.17293854
개요
Calbertolide C has been reported in Calea jamaicensis with data available.
이름 및 식별자
- 우선 이름
- [(3aR,4R,7R,9S,10Z,11aR)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
- IUPAC
- [(3aR,4R,7R,9S,10Z,11aR)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
- 영어명
- 2-Methylcrotonic acid (3aR,4R,7R,9S,10Z,11aR)-2,3,3a,4,5,6,7,8,9,11a-decahydro-7,9-dihydroxy-10-methyl-3,6-bis(methylene)-2-oxocyclodeca[b]furan-4-yl ester
- 분자식
- C20H26O6
- 분자량
- 362.42
이름 및 동의어
97233-10-8Calbertolide C[(3aR,4R,7R,9S,10Z,11aR)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate2-Methylcrotonic acid (3aR,4R,7R,9S,10Z,11aR)-2,3,3a,4,5,6,7,8,9,11a-decahydro-7,9-dihydroxy-10-methyl-3,6-bis(methylene)-2-oxocyclodeca[b]furan-4-yl ester2-Butenoic acid, 2-methyl-, (3aR,4R,7R,9S,10Z,11aR)-2,3,3a,4,5,6,7,8,9,11a-decahydro-7,9-dihydroxy-10-methyl-3,6-bis(methylene)-2-oxocyclodeca[b]furan-4-yl ester, (2E)-
데이터베이스 식별자
- CAS
97233-10-8- PubChem CID
- 90477808
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 93.1 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 686
물리화학적 성질
- 끓는 점
- 562.2 · 562.2±50.0 °C(Predicted)
- 밀도
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 13.54 · 13.54±0.70(Predicted)
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…