2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxoacetic acid

C10H14O3 — CID 164990129

IUPAC2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)C1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C10H14O3/c11-9(10(12)13)8-4-6-2-1-3-7(6)5-8/h6-8H,1-5H2,(H,12,13)/t6-,7+,8?
InChIKeyCFPXHOYWSZWUDH-DHBOJHSNSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds2

About 2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxoacetic acid

2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxoacetic acid (PubChem CID 164990129) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxoacetic acid
PubChem CID164990129
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)C1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C10H14O3/c11-9(10(12)13)8-4-6-2-1-3-7(6)5-8/h6-8H,1-5H2,(H,12,13)/t6-,7+,8?
InChIKeyCFPXHOYWSZWUDH-DHBOJHSNSA-N
XLogP1.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxoacetic acid (CID 164990129) is 2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxoacetic acid is O=C(O)C(=O)C1C[C@H]2CCC[C@H]2C1.
What is the InChIKey of 2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxoacetic acid?
The InChIKey is CFPXHOYWSZWUDH-DHBOJHSNSA-N. The full InChI is InChI=1S/C10H14O3/c11-9(10(12)13)8-4-6-2-1-3-7(6)5-8/h6-8H,1-5H2,(H,12,13)/t6-,7+,8?.
What are the key properties of 2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxoacetic acid?
2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxoacetic acid has a molecular weight of 182.22 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxoacetic acid is sourced from PubChem (CID 164990129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).