기본 정보
- CAS
100015-12-1- 표준 SMILES
C=C1C[C@@H](OC(=O)/C(=C/C)COC(=O)/C(=C/C)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=C[C@@H](O)[C@@H]12- InChIKey
RFUWVTBKHFXDFD-QFKBBTMNSA-N- 분자식
- C25H30O8
- 평균 분자량
- 458.5 g/mol
- 단동위원소 질량
- 458.19406791
개요
Prespicatin has been reported in Liatris spicata with data available.
이름 및 식별자
- 우선 이름
- [(E)-2-[[(3aR,4R,6aR,7R,9aR,9bR)-7-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl]oxycarbonyl]but-2-enyl] (E)-2-(hydroxymethyl)but-2-enoate
- IUPAC
- [(E)-2-[[(3aR,4R,6aR,7R,9aR,9bR)-7-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl]oxycarbonyl]but-2-enyl] (E)-2-(hydroxymethyl)but-2-enoate
- 영어명
- (E)-2-Hydroxymethyl-2-butenoic acid (E)-2-[[[(3aR)-2,3,3aβ,4,5,6,6aβ,7,9aβ,9bα-decahydro-7α-hydroxy-9-methyl-3,6-bismethylene-2-oxoazuleno[4,5-b]furan-4α-yl]oxy]carbonyl]-2-butenyl ester
- 분자식
- C25H30O8
- 분자량
- 458.5
이름 및 동의어
Prespicatin(E)-2-Hydroxymethyl-2-butenoic acid (E)-2-[[[(3aR)-2,3,3aβ,4,5,6,6aβ,7,9aβ,9bα-decahydro-7α-hydroxy-9-methyl-3,6-bismethylene-2-oxoazuleno[4,5-b]furan-4α-yl]oxy]carbonyl]-2-butenyl ester2-Butenoic acid, 2-(hydroxymethyl)-, (2E)-2-[[[(3aR,4R,6aR,7R,9aR,9bR)-2,3,3a,4,5,6,6a,7,9a,9b-decahydro-7-hydroxy-9-methyl-3,6-bis(methylene)-2-oxoazuleno[4,5-b]furan-4-yl]oxy]carbonyl]-2-buten-1-yl ester, (2E)-
데이터베이스 식별자
- CAS
100015-12-1- PubChem CID
- 101317820
- Nikkaji
- J181.335H
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 119 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 969
물리화학적 성질
- 끓는 점
- 657.698 · 657.698±55.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.277 · 1.277±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 13.519 · 13.519±0.10(predicted)
관련 반응
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