기본 정보
- CAS
57799-96-9- 표준 SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/COC(C)=O)[C@@H]1CC(=O)OCCc1ccc(O)c(O)c1- InChIKey
YLCGBFYGDVDQTI-BNGJGJNMSA-N- 분자식
- C27H34O15
- 평균 분자량
- 598.5 g/mol
개요
methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate has been reported in Osmanthus heterophyllus with data available.
이름 및 식별자
- 우선 이름
- methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
- IUPAC
- methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
- 영어명
- (2S)-3-[(E)-2-Acetoxyethylidene]-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-methoxycarbonyl-2H-pyran-4α-acetic acid 2-(3,4-dihydroxyphenyl)ethyl ester
- 분자식
- C27H34O15
- 분자량
- 598.55
이름 및 동의어
10-Acetoxyoleuropein(2S)-3-[(E)-2-Acetoxyethylidene]-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-methoxycarbonyl-2H-pyran-4α-acetic acid 2-(3,4-dihydroxyphenyl)ethyl ester(2S,3E)-3-(2-Acetoxyethylidene)-2β-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4α-acetic acid 2-(3,4-dihydroxyphenyl)ethyl ester2H-Pyran-4-acetic acid, 3-[2-(acetyloxy)ethylidene]-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, 2-(3,4-dihydroxyphenyl)ethyl ester, (2S,3E,4S)-
데이터베이스 식별자
- CAS
57799-96-9- Nikkaji
- J11.149J
물성
구조 계산 물성
- XLogP
- -1.1
- 극성 표면적
- 228 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 42
- 형식 전하
- 0
- 복잡도
- 996
물리화학적 성질
- 끓는 점
- 818.5 · 818.5±65.0 °C(Predicted)
- 밀도
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 9.7 · 9.70±0.10(Predicted)
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