(E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid

HCID 6537490CAS 81397-67-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(=O)O[C@@H]1CC(C)=C2[C@H]1[C@H](C)CC[C@H]2/C=C(\C)C(=O)O
InChIKey: VBBXZFLAYWAXSK-HYJCDKNOSA-N
分子式: C17H24O4
平均分子量: 292.4 g/mol
単同位体質量: 292.16745925

概要

Acetoxyvalerenic Acid has been reported in Valeriana officinalis with data available.

名称と識別子

優先名称: (E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
IUPAC: (E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid

名称と別名

C17H24O4(E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid81397-67-3(E)-3-((1R,4S,7R,7aR)-1-Acetoxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylacrylic acid[1R-[1alpha,4alpha(E),7beta,7aalpha]]-3-[1-(Acetyloxy)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-2-propenoic acid; Acetylvalerenolic acid; Acetoxyvalerenic acidacetoxy-valerenic acidMEGxp0_001456orb1296984orb3140840CHEMBL1401208SCHEMBL29390738ACon1_000243

名称をさらに表示

HY-N9414MFCD03093738TN6767AKOS040763671FS-6842NCGC00091920-01NCGC00091920-02NCGC00091920-03

データベース識別子

CAS: 81397-67-3
PubChem CID: 6537490
DTXSID: DTXSID3033145
ChEMBL: CHEMBL1401208
EC Number: 617-228-7
Nikkaji: J933.948E

物性

構造計算による物性

XLogP: 2.7
極性表面積: 63.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 21
形式電荷: 0
複雑度: 515

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2.9% (2 of 69) of reports.

Warning

H400 (97.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 69 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAquatic Acute 1 (97.1%)