3-[(4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid

C13H18O4 — CID 102495732

IUPAC3-[(4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid
SMILESC[C@]12CCC(=O)[C@@H](CCC(=O)O)C1CCC2=O
InChIInChI=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
InChIKeyPCCFNLPWOFTZPJ-LNIZJEQCSA-N
MW238.28 g/mol
LogP1.82
Rot. Bonds3

About 3-[(4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid

3-[(4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid (PubChem CID 102495732) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-[(4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid
PubChem CID102495732
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-[(4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid
SMILESC[C@]12CCC(=O)[C@@H](CCC(=O)O)C1CCC2=O
InChIInChI=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
InChIKeyPCCFNLPWOFTZPJ-LNIZJEQCSA-N
XLogP1.82
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3aR,6R,9S)-3-(1,5-Dimethyl-hexyl)-3a,6,9-trimethyl-7-oxo-dodecahydro-cyclopenta[a]naphthalen-6-yl]-propionic acid
CID 44282393
9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid
CID 11770512
9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate
CID 15944652
(2,2,3-Trimethyl-4-oxocyclopentyl)acetic acid
CID 57455196
3-(3-hydroxy-3,3a,6-trimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid
CID 3791497
[1-(1,5-Dimethyl-hexyl)-7a-methyl-5-(1-methyl-2-oxo-cyclohexyl)-octahydro-inden-4-yl]-acetic acid
CID 12020709
3-[(R)-3-(1,5-Dimethyl-hexyl)-3a-methyl-7-oxo-dodecahydro-cyclopenta[a]naphthalen-6-yl]-propionic acid
CID 44359336
4-[(1R,7aR)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-octahydro-inden-4-yl]-butyric acid
CID 44371682
(1S,5S,6S,9S)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 44566936
3-[(3aR,6R,9S)-3-(1,5-Dimethyl-hexyl)-9-ethyl-3a,6-dimethyl-7-oxo-dodecahydro-cyclopenta[a]naphthalen-6-yl]-propionic acid
CID 44359434
(+)-Austrodoric Acid
CID 11413445
Bicyclo-prostaglandin E1
CID 91746206

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid?
The IUPAC name of 3-[(4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid (CID 102495732) is 3-[(4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid.
What is the SMILES notation for 3-[(4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid?
The canonical SMILES for 3-[(4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid is C[C@]12CCC(=O)[C@@H](CCC(=O)O)C1CCC2=O.
What is the InChIKey of 3-[(4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid?
The InChIKey is PCCFNLPWOFTZPJ-LNIZJEQCSA-N. The full InChI is 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.
What are the key properties of 3-[(4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid?
3-[(4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid has a molecular weight of 238.28 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid is sourced from PubChem (CID 102495732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).