기본 정보
- CAS
72153-11-8- 표준 SMILES
C=C1[C@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)CC[C@]2(C)[C@@H](c3ccoc3)OC(=O)C[C@@]12O- InChIKey
OWBQWSVPLPNAMN-OOGQTIAMSA-N- 분자식
- C27H34O8
- 평균 분자량
- 486.6 g/mol
- 단동위원소 질량
- 486.22536804
개요
Cneorin R has been reported in Harrisonia abyssinica with data available.
이름 및 식별자
- 우선 이름
- methyl 2-[(3R,4R)-4-[(1R,4aR,6S,8aR)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate
- IUPAC
- methyl 2-[(3R,4R)-4-[(1R,4aR,6S,8aR)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate
- 영어명
- (3R,4R)-4-[(1R)-1β-(3-Furyl)-octahydro-4aα-hydroxy-8aβ-methyl-5-methylene-3-oxo-1H-2-benzopyran-6α-yl]-2,3,4,7-tetrahydro-2,2,4-trimethyl-7-oxooxepine-3-acetic acid methyl ester
- 분자식
- C27H34O8
- 분자량
- 486.55
이름 및 동의어
Cneorin R(3R,4R)-4-[(1R)-1β-(3-Furyl)-octahydro-4aα-hydroxy-8aβ-methyl-5-methylene-3-oxo-1H-2-benzopyran-6α-yl]-2,3,4,7-tetrahydro-2,2,4-trimethyl-7-oxooxepine-3-acetic acid methyl ester3-Oxepinacetic acid, 4-[(1R,4aR,6S,8aR)-1-(3-furanyl)octahydro-4a-hydroxy-8a-methyl-5-methylene-3-oxo-1H-2-benzopyran-6-yl]-2,3,4,7-tetrahydro-2,2,4-trimethyl-7-oxo-, methyl ester, (3R,4R)-
데이터베이스 식별자
- CAS
72153-11-8- PubChem CID
- 101316905
- Nikkaji
- J18.679A
물성
구조 계산 물성
- XLogP
- 2.7
- 극성 표면적
- 112 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 953
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