methyl (2S,4aS,6aR,7R,10aR,10bR)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate
기본 정보
- CAS
110382-43-9- 표준 SMILES
COC(=O)[C@@]1(O)C=CC[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C- InChIKey
WWNYZTBMVRRLJM-GOLBOHCDSA-N- 분자식
- C21H26O6
- 평균 분자량
- 374.4 g/mol
- 단동위원소 질량
- 374.17293854
개요
Methyl (2S,4aS,6aR,7R,10aR,10bR)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate is a diterpene lactone.
이름 및 식별자
- 우선 이름
- methyl (2S,4aS,6aR,7R,10aR,10bR)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate
- IUPAC
- methyl (2S,4aS,6aR,7R,10aR,10bR)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate
이름 및 동의어
MEGxp0_001712orb1990549ACon0_000823ACon1_000095CHEBI:181060AKOS040736329NCGC00168799-01NCGC00168799-03NS00097331T126401methyl (2S,4aS,6aR,7R,10aR,10bR)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylatemethyl (2S,4aS,6aR,7R,10aR,10bR)-2-(uran-3-yl)-7-hydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[]isochromene-7-carboxylate
데이터베이스 식별자
- CAS
110382-43-9- PubChem CID
- 10452040
- ChEBI
CHEBI:181060
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 86 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 674
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