3-(2-Hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
기본 정보
- CAS
219793-20-1- 표준 SMILES
CC(C)=CCCC1(C)C(CC=C(C)C)CC23CC(C(C)(C)O)OC2=C(CC=C(C)C)C(=O)C1(C(=O)C(C)C)C3=O- InChIKey
SUOQGZCCNGMYHT-UHFFFAOYSA-N- 분자식
- C35H52O5
- 평균 분자량
- 552.8 g/mol
- 단동위원소 질량
- 552.38147475
개요
3-(2-Hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione has been reported in Hypericum perforatum with data available.
이름 및 식별자
- 우선 이름
- 3-(2-Hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
- IUPAC
- 3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
- 영어명
- 8H-3a,7-Methanocycloocta[b]furan-8,10-dione, 2,3,4,5,6,7-hexahydro-2-(1-hydroxy-1-methylethyl)-6-methyl-5,9-bis(3-methyl-2-buten-1-yl)-7-(2-methyl-1-oxopropyl)-6-(4-methyl-3-penten-1-yl)-, (2S,3aS,5S,6R,7R)-
- 분자식
- C35H52O5
- 분자량
- 552.78
이름 및 동의어
8H-3a,7-Methanocycloocta[b]furan-8,10-dione,2,3,4,5,6,7-hexahydro-2-(1-hydroxy-1-methylethyl)-6-methylChemicalbook-5,9-bis(3-methyl-2-buten-1-yl)-7-(2-methyl-1-oxopropyl)-6-(4-methyl-3-penten-1-yl)-,(8H-3a,7-Methanocycloocta[b]furan-8,10-dione, 2,3,4,5,6,7-hexahydro-2-(1-hydroxy-1-methylethyl)-6-methyl-5,9-bis(3-methyl-2-buten-1-yl)-7-(2-methyl-1-oxopropyl)-6-(4-methyl-3-penten-1-yl)-, (2S,3aS,5S,6R,7R)-8H-3a,7-Methanocycloocta[b]furan-8,10-dione,2,3,4,5,6,7-hexahydro-2-(1-hydroxy-1-methylethyl)-6-methylChemicalbook-5,9-bis(3-methyl-2-buten-1-yl)-7-(2-methyl-1-oxopropyl)-6-(4-methyl-3-penten-1-yl)-,(2S,3aS,5S,6R,7R)-
데이터베이스 식별자
- CAS
219793-20-1- PubChem CID
- 73107525
물성
구조 계산 물성
- XLogP
- 8.1
- 극성 표면적
- 80.7 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 40
- 형식 전하
- 0
- 복잡도
- 1,180
물리화학적 성질
- 끓는 점
- 649.2 · 649.2±55.0 °C(Predicted)
- 밀도
- 1.07 · 1.07±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 14.41 · 14.41±0.29(Predicted)
화학 및 산업
약리 정보
Cellular LocationsExtracellular
관련 반응
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