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Also known as: 1944-63-4, 3-[(3as,4s,7as)-7a-methyl-1,5-dioxooctahydro-1h-inden-4-yl]propanoic acid, 3-[(3as,4s,7as)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid, Dohnaa, Chebi:63741, Dtxsid20472225
Molecular Formula
C13H18O4
Molecular Weight
238.28  g/mol
InChI Key
PCCFNLPWOFTZPJ-RVBZMBCESA-N

Diketo Acid
3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-hexahydroinden-4-yl]propanoic acid is a natural product found in Apis cerana with data available.
1 2D Structure

Diketo Acid

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid
2.1.2 InChI
InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/t8-,9-,13-/m0/s1
2.1.3 InChI Key
PCCFNLPWOFTZPJ-RVBZMBCESA-N
2.1.4 Canonical SMILES
CC12CCC(=O)C(C1CCC2=O)CCC(=O)O
2.1.5 Isomeric SMILES
C[C@]12CCC(=O)[C@H]([C@@H]1CCC2=O)CCC(=O)O
2.2 Synonyms
2.2.1 MeSH Synonyms

1. Dohn Acid

2.2.2 Depositor-Supplied Synonyms

1. 1944-63-4

2. 3-[(3as,4s,7as)-7a-methyl-1,5-dioxooctahydro-1h-inden-4-yl]propanoic Acid

3. 3-[(3as,4s,7as)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic Acid

4. Dohnaa

5. Chebi:63741

6. Dtxsid20472225

7. Zinc34783067

8. C20199

9. Q27132766

10. (3aalpha)-1,5-dioxo-7abeta-methylhydrindane-4alpha-propionic Acid

11. 1,5-dioxo-7abeta-methyl-3aalpha-hexahydroindane-4alpha-propionic Acid

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 238.28 g/mol
Molecular Formula C13H18O4
XLogP30.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass238.12050905 g/mol
Monoisotopic Mass238.12050905 g/mol
Topological Polar Surface Area71.4 Ų
Heavy Atom Count17
Formal Charge0
Complexity374
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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SUPPLIERS

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01

  • fda
  • EDQM
  • WHO-GMP

Virtual BoothPfizer CentreOne is a global CDMO and a leading supplier of Specialty APIs.

Diketo Acid

CAS Number : 1944-63-4

End Use API :

About the Company : Pfizer CentreOne® is an altogether different global contract development and manufacturing organization (CDMO), and a leading supplier of specialty APIs and intermediates.

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Pfizer centreOne
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