Caffeic Acid 3,4-Dihydroxyphenethyl Ester

HCID 637829CAS 329685-54-3

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기본 정보

표준 SMILES: O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(O)c(O)c1
InChIKey: CCHKZGVRIOKSEE-ZZXKWVIFSA-N
분자식: C17H16O6
평균 분자량: 316.3 g/mol
단동위원소 질량: 316.09468823

개요

Caffeic acid 3,4-Dihydroxyphenethyl ester has been reported in Teucrium polium with data available.

이름 및 식별자

우선 이름: Caffeic Acid 3,4-Dihydroxyphenethyl Ester
IUPAC: 2-(3,4-dihydroxyphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

이름 및 동의어

Caffeic acid 3,4-Dihydroxyphenethyl ester2-(3,4-dihydroxyphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateRefChem:917844TeucrolCHEMBL10885839'-Decarboxyrosmarinic acidSCHEMBL122466933-(3,4-Dihydroxy-phenyl)-acrylic acid 2-(3,4-dihydroxy-phenyl)-ethyl esterCCHKZGVRIOKSEE-ZZXKWVIFSA-NDTXSID801155400BDBM502769152-(3,4-dihydroxyphenyl)ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

이름 더 보기

3,4-Dihydroxy-beta-phenylethyl caffeate329685-54-3caffeic acid 3,4-dihydroxy-phenethyl ester2-(3,4-dihydroxyphenyl)ethyl trans-caffeoate2-(3,4-dihydroxyphenyl)ethyl (2E)-3-(3,4-dihydroxyphenyl)acrylate2-(3,4-Dihydroxyphenyl)ethyl (2E)-3-(3,4-dihydroxyphenyl)-2-propenoate2-propenoic acid, 3-(3,4-dihydroxyphenyl)-, 2-(3,4-dihydroxyphenyl)ethyl ester, (2E)-InChI=1/C17H16O6/c18-13-4-1-11(9-15(13)20)3-6-17(22)23-8-7-12-2-5-14(19)16(21)10-12/h1-6,9-10,18-21H,7-8H2/b6-3

데이터베이스 식별자

CAS: 329685-54-3
PubChem CID: 637829
DTXSID: DTXSID801155400
ChEMBL: CHEMBL1088583
Nikkaji: J1.514.948E

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 107 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 6
회전 가능 결합 수: 6
무거운 원자 수: 23
형식 전하: 0
복잡도: 410

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