Chem
J-GLOBAL ID：200907099956600550   Nikkaji number：J20.180D

Vernodalol

ベルノダロール
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C20H24O8
Molecular formula furigana： C20-H24-O8
Molecular weight： 392.404
InChI： InChI=1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1
InChI key： FZALQGCQQJLGKE-BBNZOYGDSA-N
SMILES： COC(=O)C(=C)[C@H]1[C@H](O)[C@H]2C(=C)C(=O)OC[C@]2(C[C@@H]1OC(=O)C(=C)CO)C=C
Systematic name  (3)：
  • (4aR)-3,4,4aβ,5,6,7,8,8a-オクタヒドロ-8aβ-ビニル-5β-ヒドロキシ-7β-[(2-ヒドロキシメチル-1-オキソ-2-プロペニル)オキシ]-α,4-ビス(メチレン)-3-オキソ-1H-2-ベンゾピラン-6α-酢酸メチル
  • (4aR,5R,6S,7S,8aR)-8a-エテニル-5-ヒドロキシ-6-(3-メトキシ-3-オキソプロパ-1-エン-2-イル)-4-メチリデン-3-オキソ-オクタヒドロ-1H-2-ベンゾピラン-7-イル 2-(ヒドロキシメチル)プロパ-2-エノアート
  • (4aR,5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-octahydro-1H-2-benzopyran-7-yl 2-(hydroxymethyl)prop-2-enoate
Other name (3)：
  • ベルノダロール
  • Vernodalol
  • (4aR)-3,4,4aβ,5,6,7,8,8a-Octahydro-8aβ-vinyl-5β-hydroxy-7β-[(2-hydroxymethyl-1-oxo-2-propenyl)oxy]-α,4-bis(methylene)-3-oxo-1H-2-benzopyran-6α-acetic acid methyl ester
CAS registry number： 65388-17-2
KEGG COMPOUND： C09577
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