기본 정보
- CAS
114637-83-1- 표준 SMILES
COC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1- InChIKey
PKJBSZTYNDRXEQ-VOHNXBSUSA-N- 분자식
- C26H26O12
- 평균 분자량
- 530.5 g/mol
- 단동위원소 질량
- 530.14242626
개요
methyl (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate has been reported in Takhtajaniantha austriaca, Vitex quinata, and other organisms with data available.
이름 및 식별자
- 우선 이름
- methyl (1S,3R,4R,5R)-3,4-bis(((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-1,5-dihydroxycyclohexane-1-carboxylate
- IUPAC
- methyl (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
- 영어명
- Cyclohexanecarboxylicacid,3,4-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-,methyl ester, (1S,3R,4R,5R)-
- 분자식
- C26H26O12
- 분자량
- 530.48
이름 및 동의어
methyl (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylatemethyl (1S,3R,4R,5R)-3,4-bis(((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-1,5-dihydroxycyclohexane-1-carboxylateRefChem:1089169Methyl 3,4-Di-O-Caffeoyl Quinate114637-83-13,4-Di-O-caffeoylquinic acid methyl ester3,4-Di-O-caffeoyl quinic acid methyl esterMacranthoin FCHEMBL464371Macroantoin Forb1683665SCHEMBL31053196
이름 더 보기
3,4-Di-O-caffeoylquinic methyl ester3,4-O-DicaffeoylquinicacidmethylesterCyclohexanecarboxylicacid,3,4-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-,methyl ester, (1S,3R,4R,5R)-
methyl 3,4-di-O-caffeoylquinatemethyl-3,4-di-O-caffeoylquinateHY-N8448BDBM50455381methyl-3,4-di-O-caffeoylquinic acidMSK168459TN2872AKOS040761060
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 200 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 903
물리화학적 성질
- 녹는점
- 132 · 132-134 °C
- 끓는 점
- 740.7 · 740.7±60.0 °C(Predicted)
- 밀도
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 9.32 · 9.32±0.10(Predicted)
화학 및 산업
공급사25 곳
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