methyl 5-(2-hydroxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
기본 정보
- 표준 SMILES
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCO)C1CC(=O)OCCc1ccc(O)cc1- InChIKey
AHTRGGWSBFOEEG-UHFFFAOYSA-N- 분자식
- C25H32O13
- 평균 분자량
- 540.5 g/mol
- 단동위원소 질량
- 540.18429108
개요
methyl 5-(2-hydroxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate has been reported in Fraxinus excelsior, Osmanthus heterophyllus, and Fraxinus pallisiae with data available.
이름 및 식별자
- 우선 이름
- methyl 5-(2-hydroxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
- IUPAC
- methyl 5-(2-hydroxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
물성
구조 계산 물성
- XLogP
- -1.3
- 극성 표면적
- 202 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 850
관련 반응
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