Diketo Acid

1 2D Structure

2D Structure

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 Formula	C₁₃H₁₈O₄
Molecular Weight	238.28 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	238.12050905 g/mol
Monoisotopic Mass	238.12050905 g/mol
Topological Polar Surface Area	71.4 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	374
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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