[(3aS,4S,5S,6R,9Z,10aR)-5-hydroxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,10a-tetrahydrofuro[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate
기본 정보
- CAS
79953-87-0- 표준 SMILES
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)C(=O)O[C@](C)([C@H](C)O)[C@H]1O- InChIKey
UNYWYFFFHHQZSP-ICQPIPFTSA-N- 분자식
- C19H24O8
- 평균 분자량
- 380.4 g/mol
이름 및 식별자
- 우선 이름
- [(3aS,4S,5S,6R,9Z,10aR)-5-hydroxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,10a-tetrahydrofuro[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate
- IUPAC
- [(3aS,4S,5S,6R,9Z,10aR)-5-hydroxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,10a-tetrahydrofuro[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate
- 영어명
- 2-Methylpropenoic acid [(3aS,4S,5S,6R,9Z,10aR)-2,3,3a,4,5,6,8,10a-octahydro-5-hydroxy-6-[(S)-1-hydroxyethyl]-6,9-dimethyl-3-methylene-2,8-dioxofuro[2,3-e]oxonin-4-yl] ester
- 분자식
- C19H24O8
- 분자량
- 380.39
이름 및 동의어
79953-87-0Isotrichogoniolide2-Methylpropenoic acid [(3aS,4S,5S,6R,9Z,10aR)-2,3,3a,4,5,6,8,10a-octahydro-5-hydroxy-6-[(S)-1-hydroxyethyl]-6,9-dimethyl-3-methylene-2,8-dioxofuro[2,3-e]oxonin-4-yl] ester2-Propenoic acid, 2-methyl-, (3aS,4S,5S,6R,9Z,10aR)-2,3,3a,4,5,6,8,10a-octahydro-5-hydroxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylene-2,8-dioxofuro[2,3-e]oxonin-4-yl ester (9CI)
데이터베이스 식별자
- CAS
79953-87-0- Nikkaji
- J34.168A
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 119 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 736
물리화학적 성질
- 끓는 점
- 555.7 · 555.7±50.0 °C(Predicted)
- 밀도
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.35 · 12.35±0.70(Predicted)
관련 반응
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