기본 정보
- CAS
62333-08-8- 표준 SMILES
COc1cc(CC2C(=O)OCC2Cc2cc(OC)c3c(c2)C(CO)C(c2ccc(O)c(OC)c2)O3)ccc1O- InChIKey
PYLYQTVVQXPBIJ-UHFFFAOYSA-N- 분자식
- C30H32O9
- 평균 분자량
- 536.6 g/mol
- 단동위원소 질량
- 536.20463259
개요
Lappaol A has been reported in Arctium lappa, Arctium, and Cousinia with data available.
이름 및 식별자
- 우선 이름
- 4-((2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl)-3-((4-hydroxy-3-methoxyphenyl)methyl)oxolan-2-one
- IUPAC
- 4-[[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
- 영어명
- 4-[[2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxybenzofuran-5-yl]methyl]-4,5-dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]furan-2(3H)-one
- 분자식
- C30H32O9
- 분자량
- 536.57
이름 및 동의어
4-[[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-oneDTXSID209778864-{[2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one4-((2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl)-3-((4-hydroxy-3-methoxyphenyl)methyl)oxolan-2-oneRefChem:1069634DTXCID101405218NSC287066MCA33308FS-81904-[[2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxybenzofuran-5-yl]methyl]-4,5-dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]furan-2(3H)-oneDB-2950054-[[2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxybenzofuran-5-yl ]methyl ]-4,5-dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl ]furan-2(3h)-one
이름 더 보기
Lappaol A2(3H)-Furanone, 4-[[(2S,3R)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranyl]methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R,4R)-
물성
구조 계산 물성
- XLogP
- 3.9
- 극성 표면적
- 124 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 809
물리화학적 성질
- 끓는 점
- 737.7 · 737.7±60.0 °C(Predicted)
- 밀도
- 1.326 · 1.326±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 9.81 · 9.81±0.35(Predicted)
- 물리적 상태
- Solid
- 색상
- Off-white to light yellow
화학 및 산업
공급사28 곳
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