Chem
J-GLOBAL ID:200907011762619573   Nikkaji number:J18.892A

Isovaltrate

イソバルトラート
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: C22H30O8
Molecular formula furigana: C22-H30-O8
Molecular weight: 422.474
InChI: InChI=1S/C22H30O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1
InChI key: XLACUABANMZLCJ-KVJIRVJXSA-N
SMILES: CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)C)[C@@]12CO1
Systematic name  (3):
  • 3-メチルブタン酸[(1S,7R)-6α-アセトキシ-6,7aα-ジヒドロ-4-[(3-メチル-1-オキソブトキシ)メチル]スピロ[シクロペンタ[c]ピラン-7(1H),2′-オキシラン]-1α-イル]
  • [(1S,6S,7R,7aS)-6-(アセチルオキシ)-1-[(3-メチルブタノイル)オキシ]-6,7a-ジヒドロ-1H-スピロ[シクロペンタ[c]ピラン-7,2'-オキシラン]-4-イル]メチル 3-メチルブタノアート
  • [(1S,6S,7R,7aS)-6-(acetyloxy)-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-4-yl]methyl 3-methylbutanoate
Other name (3):
  • イソバルトラート
  • Isovaltrate
  • 3-Methylbutanoic acid [(1S,7R)-6α-acetoxy-6,7aα-dihydro-4-[(3-methyl-1-oxobutoxy)methyl]spiro[cyclopenta[c]pyran-7(1H),2′-oxiran]-1α-yl] ester
CAS registry number: 31078-10-1
Regulation number (1):
  • EINECS2504540
KEGG COMPOUND: C16809
Thsaurus map:

Return to Previous Page