Isochromophilone IIb
기본 정보
- CAS
154037-53-3- 표준 SMILES
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](CC(C)=O)C2=CO1.CC[C@H](C)/C=C(C)\C=C\C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](CC(C)=O)C2=CO1- InChIKey
GWPINGGHIUCZQZ-BFSBODJASA-N- 분자식
- C44H54Cl2O8
- 평균 분자량
- 781.8 g/mol
- 단동위원소 질량
- 780.3195741
이름 및 식별자
- 우선 이름
- Isochromophilone IIb
- IUPAC
- (7R,8R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-8H-isochromen-6-one;(7R,8R)-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-8H-isochromen-6-one
이름 및 동의어
Isochromophilone IIb154037-53-3RefChem:9236516H-2-Benzopyran-6-one, 5-chloro-3-((1E,3Z,5S)-3,5-dimethyl-1,3-heptadienyl)-7,8-dihydro-7-hydroxy-7-methyl-8-(2-oxopropyl)-, (7R,8R)-6H-2-Benzopyran-6-one, 5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-7,8-dihydro-7-hydroxy-7-methyl-8-(2-oxopropyl)-, (7R-(3(1E,3Z,5S*),7alpha,8alpha))-(7R,8R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-8H-isochromen-6-one;(7R,8R)-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-8H-isochromen-6-one
데이터베이스 식별자
- CAS
154037-53-3- PubChem CID
- 6473854
물성
구조 계산 물성
- 극성 표면적
- 127 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 54
- 형식 전하
- 0
- 복잡도
- 797
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