Chem
J-GLOBAL ID：200907071266153222   Nikkaji number：J18.895F

Isobavachin

イソババキン
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： C20H20O4
Molecular formula furigana： C20-H20-O4
Molecular weight： 324.376
InChI： InChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1
InChI key： KYFBXCHUXFKMGQ-IBGZPJMESA-N
SMILES： CC(=CCc1c(O)ccc2C(=O)C[C@H](Oc12)c1ccc(O)cc1)C
Systematic name  (3)：
  • (S)-2,3-ジヒドロ-7-ヒドロキシ-2-(4-ヒドロキシフェニル)-8-(3-メチル-2-ブテニル)-4H-1-ベンゾピラン-4-オン
  • (2S)-7-ヒドロキシ-2-(4-ヒドロキシフェニル)-8-(3-メチルブタ-2-エン-1-イル)-3,4-ジヒドロ-2H-1-ベンゾピラン-4-オン
  • (2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one
Other name (3)：
  • イソババキン
  • Isobavachin
  • (S)-2,3-Dihydro-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
CAS registry number： 31524-62-6
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