[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
기본 정보
- CAS
108887-49-6- 표준 SMILES
COc1cc(/C=C/C(=O)O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1O- InChIKey
VYACPVZATIQUMA-ONEQAREBSA-N- 분자식
- C31H28O14
- 평균 분자량
- 624.5 g/mol
개요
[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has been reported in Allium triquetrum with data available.
이름 및 식별자
- 우선 이름
- [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
- IUPAC
- [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
- 영어명
- incanoside
- 분자식
- C31H28O14
- 분자량
- 624.55
이름 및 동의어
incanoside4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-[[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-2-(4-hydroxyphenyl)-
데이터베이스 식별자
- CAS
108887-49-6
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 222 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 45
- 형식 전하
- 0
- 복잡도
- 1,100
물리화학적 성질
- 끓는 점
- 939 · 939.0±65.0 °C(Predicted)
- 밀도
- 1.67 · 1.67±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 6.2 · 6.20±0.40(Predicted)
관련 반응
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