3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

C18H24O5 — CID 70679407

IUPAC3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESC[C@]1(CCC(=O)O)C(=O)CC[C@@H]2[C@@H]1C(=O)C[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C18H24O5/c1-17(8-7-15(22)23)13(20)5-3-10-11-4-6-14(21)18(11,2)9-12(19)16(10)17/h10-11,16H,3-9H2,1-2H3,(H,22,23)/t10-,11-,16+,17-,18-/m0/s1
InChIKeyONELUWCRBYGKFA-GLOZSXEUSA-N
MW320.39 g/mol
LogP2.41
Rot. Bonds3

About 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (PubChem CID 70679407) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
PubChem CID70679407
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESC[C@]1(CCC(=O)O)C(=O)CC[C@@H]2[C@@H]1C(=O)C[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C18H24O5/c1-17(8-7-15(22)23)13(20)5-3-10-11-4-6-14(21)18(11,2)9-12(19)16(10)17/h10-11,16H,3-9H2,1-2H3,(H,22,23)/t10-,11-,16+,17-,18-/m0/s1
InChIKeyONELUWCRBYGKFA-GLOZSXEUSA-N
XLogP2.41
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The IUPAC name of 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (CID 70679407) is 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.
What is the SMILES notation for 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The canonical SMILES for 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is C[C@]1(CCC(=O)O)C(=O)CC[C@@H]2[C@@H]1C(=O)C[C@]1(C)C(=O)CC[C@@H]21.
What is the InChIKey of 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The InChIKey is ONELUWCRBYGKFA-GLOZSXEUSA-N. The full InChI is InChI=1S/C18H24O5/c1-17(8-7-15(22)23)13(20)5-3-10-11-4-6-14(21)18(11,2)9-12(19)16(10)17/h10-11,16H,3-9H2,1-2H3,(H,22,23)/t10-,11-,16+,17-,18-/m0/s1.
What are the key properties of 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is sourced from PubChem (CID 70679407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).