Chem
J-GLOBAL ID：200907011495448365   Nikkaji number：J2.009.898H

PCO-400

3,4-ジヒドロ-3-ヒドロキシ-2,2-ジメチル-4-[(4-オキソ-2-シクロペンテニル)オキシ]-2H-1-ベンゾピラン-6-カルボニトリル
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： C17H17NO4
Molecular formula furigana： C17-H17-N-O4
Molecular weight： 299.326
InChI： InChI=1S/C17H17NO4/c1-17(2)16(20)15(21-12-5-4-11(19)8-12)13-7-10(9-18)3-6-14(13)22-17/h3-7,12,15-16,20H,8H2,1-2H3
InChI key： MUUDBOLHTHWETK-UHFFFAOYSA-N
SMILES： CC1(C)Oc2ccc(cc2C(OC2CC(=O)C=C2)C1O)C#N
Systematic name  (3)：
  • 3,4-ジヒドロ-3-ヒドロキシ-2,2-ジメチル-4-[(4-オキソ-2-シクロペンテニル)オキシ]-2H-1-ベンゾピラン-6-カルボニトリル
  • 3-ヒドロキシ-2,2-ジメチル-4-[(4-オキソシクロペンタ-2-エン-1-イル)オキシ]-3,4-ジヒドロ-2H-1-ベンゾピラン-6-カルボニトリル
  • 3-hydroxy-2,2-dimethyl-4-[(4-oxocyclopent-2-en-1-yl)oxy]-3,4-dihydro-2H-1-benzopyran-6-carbonitrile
Other name (2)：
  • 3,4-Dihydro-3-hydroxy-2,2-dimethyl-4-[(4-oxo-2-cyclopentenyl)oxy]-2H-1-benzopyran-6-carbonitrile
  • PCO-400
CAS registry number： 139139-12-1
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