Acetic acid (4S)-4-[(3aR)-2-oxo-3-methylene-4alpha-acetoxy-6-methyl-2,3,3aalpha,4,7,7aalpha-hexahydrobenzofuran-5-yl]pentyl ester
기본 정보
- CAS
1286694-67-4- 표준 SMILES
C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@H]12- InChIKey
MVCCWTMPDBIKCJ-QMHBMSAFSA-N- 분자식
- C19H26O6
- 평균 분자량
- 350.4 g/mol
- 단동위원소 질량
- 350.17293854
개요
Acetic acid (4S)-4-[(3aR)-2-oxo-3-methylene-4alpha-acetoxy-6-methyl-2,3,3aalpha,4,7,7aalpha-hexahydrobenzofuran-5-yl]pentyl ester has been reported in Pentanema britannicum with data available.
이름 및 식별자
- 우선 이름
- Acetic acid (4S)-4-[(3aR)-2-oxo-3-methylene-4alpha-acetoxy-6-methyl-2,3,3aalpha,4,7,7aalpha-hexahydrobenzofuran-5-yl]pentyl ester
- IUPAC
- [(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
- 영어명
- Di-O-acetylbritannilactone
- 분자식
- C19H26O6
- 분자량
- 350.41
이름 및 동의어
Britannilactone diacetate[(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetateAcetic acid (4S)-4-[(3aR)-2-oxo-3-methylene-4alpha-acetoxy-6-methyl-2,3,3aalpha,4,7,7aalpha-hexahydrobenzofuran-5-yl]pentyl ester2(3H)-Benzofuranone, 4-(acetyloxy)-5-[(1S)-4-(acetyloxy)-1-methylbutyl]-3a,4,7,7a-tetrahydro-6-methyl-3-methylene-, (3aR,4S,7aR)-Di-O-acetylbritannilactoneorb1684004CHEMBL3596685DTXSID201303954HY-N4190TN2511AKOS037515329(4S)-4-[(3aR,4S,7aR)-4-(acetyloxy)-6-methyl-3-methylidene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-yl]pentyl acetate
이름 더 보기
(3aR,4S,7aR)-4-(Acetyloxy)-5-[(1S)-4-(acetyloxy)-1-methylbutyl]-3a,4,7,7a-tetrahydro-6-methyl-3-methylene-2(3H)-benzofuranone
DA-69413CS-0032383(S)-4-((3aR,4S,7aR)-4-Acetoxy-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydrobenzofuran-5-yl)pentyl acetate[(4S)-4-[(3aR,4S,7aR)-4-acetoxy-6-methyl-3-methylene-2-oxo-3a,4,7,7a-tetrahydrobenzofuran-5-yl]pentyl] acetate
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 78.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 617
물리화학적 성질
- 녹는점
- 83 · 83-84 °C
- 끓는 점
- 485.5 · 485.5±45.0 °C(Predicted)
- 밀도
- 1.15 · 1.15±0.1 g/cm3(Predicted)
관련 반응
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