ethyl (1R,6aR)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate

C11H14O3 — CID 10987133

IUPACethyl (1R,6aR)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C2CCC[C@@H]21
InChIInChI=1S/C11H14O3/c1-2-14-11(13)10-8-5-3-4-7(8)6-9(10)12/h6,8,10H,2-5H2,1H3/t8-,10+/m0/s1
InChIKeyGVHBRDIHVSMSOG-WCBMZHEXSA-N
MW194.23 g/mol
LogP1.47
Rot. Bonds2

About ethyl (1R,6aR)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate

ethyl (1R,6aR)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate (PubChem CID 10987133) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is ethyl (1R,6aR)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6aR)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate
PubChem CID10987133
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Nameethyl (1R,6aR)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C2CCC[C@@H]21
InChIInChI=1S/C11H14O3/c1-2-14-11(13)10-8-5-3-4-7(8)6-9(10)12/h6,8,10H,2-5H2,1H3/t8-,10+/m0/s1
InChIKeyGVHBRDIHVSMSOG-WCBMZHEXSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, methyl ester
CID 106876
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, ethyl ester
CID 111371
dimethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11075483
dimethyl (3R,3aR)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11379748
dimethyl (3R,3aS)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11736851
Dimethyl 5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11746673
methyl (3aR,6aS)-3-oxo-1,2,6,6a-tetrahydropentalene-3a-carboxylate
CID 12140620
Ethyl 4-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 12523924
Methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
CID 14023134
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6aR)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The IUPAC name of ethyl (1R,6aR)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate (CID 10987133) is ethyl (1R,6aR)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6aR)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for ethyl (1R,6aR)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate is CCOC(=O)[C@H]1C(=O)C=C2CCC[C@@H]21.
What is the InChIKey of ethyl (1R,6aR)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The InChIKey is GVHBRDIHVSMSOG-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-14-11(13)10-8-5-3-4-7(8)6-9(10)12/h6,8,10H,2-5H2,1H3/t8-,10+/m0/s1.
What are the key properties of ethyl (1R,6aR)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
ethyl (1R,6aR)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6aR)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 10987133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).