methyl (3aS,6aR)-6-methyl-2-oxo-1,3,4,6a-tetrahydropentalene-3a-carboxylate

C11H14O3 — CID 134922402

IUPACmethyl (3aS,6aR)-6-methyl-2-oxo-1,3,4,6a-tetrahydropentalene-3a-carboxylate
SMILESCOC(=O)[C@]12CC=C(C)[C@H]1CC(=O)C2
InChIInChI=1S/C11H14O3/c1-7-3-4-11(10(13)14-2)6-8(12)5-9(7)11/h3,9H,4-6H2,1-2H3/t9-,11+/m1/s1
InChIKeyDMOOOZCRPSZBOE-KOLCDFICSA-N
MW194.23 g/mol
LogP1.47
Rot. Bonds1

About methyl (3aS,6aR)-6-methyl-2-oxo-1,3,4,6a-tetrahydropentalene-3a-carboxylate

methyl (3aS,6aR)-6-methyl-2-oxo-1,3,4,6a-tetrahydropentalene-3a-carboxylate (PubChem CID 134922402) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl (3aS,6aR)-6-methyl-2-oxo-1,3,4,6a-tetrahydropentalene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aR)-6-methyl-2-oxo-1,3,4,6a-tetrahydropentalene-3a-carboxylate
PubChem CID134922402
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namemethyl (3aS,6aR)-6-methyl-2-oxo-1,3,4,6a-tetrahydropentalene-3a-carboxylate
SMILESCOC(=O)[C@]12CC=C(C)[C@H]1CC(=O)C2
InChIInChI=1S/C11H14O3/c1-7-3-4-11(10(13)14-2)6-8(12)5-9(7)11/h3,9H,4-6H2,1-2H3/t9-,11+/m1/s1
InChIKeyDMOOOZCRPSZBOE-KOLCDFICSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate
CID 54357445
dimethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate
CID 175563415
methyl 3-(4-oxocyclohexyl)oxetane-3-carboxylate
CID 133054096
methyl 1,5-dihydroxycyclohexa-2,4-diene-1-carboxylate
CID 22722569
methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate
CID 11644083
methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 89472289
methyl 6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 20715391
dimethyl (3aR,6S)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101441625
dimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101077401
tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054538
dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 11298806
methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate
CID 130037727

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aR)-6-methyl-2-oxo-1,3,4,6a-tetrahydropentalene-3a-carboxylate?
The IUPAC name of methyl (3aS,6aR)-6-methyl-2-oxo-1,3,4,6a-tetrahydropentalene-3a-carboxylate (CID 134922402) is methyl (3aS,6aR)-6-methyl-2-oxo-1,3,4,6a-tetrahydropentalene-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aR)-6-methyl-2-oxo-1,3,4,6a-tetrahydropentalene-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aR)-6-methyl-2-oxo-1,3,4,6a-tetrahydropentalene-3a-carboxylate is COC(=O)[C@]12CC=C(C)[C@H]1CC(=O)C2.
What is the InChIKey of methyl (3aS,6aR)-6-methyl-2-oxo-1,3,4,6a-tetrahydropentalene-3a-carboxylate?
The InChIKey is DMOOOZCRPSZBOE-KOLCDFICSA-N. The full InChI is InChI=1S/C11H14O3/c1-7-3-4-11(10(13)14-2)6-8(12)5-9(7)11/h3,9H,4-6H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of methyl (3aS,6aR)-6-methyl-2-oxo-1,3,4,6a-tetrahydropentalene-3a-carboxylate?
methyl (3aS,6aR)-6-methyl-2-oxo-1,3,4,6a-tetrahydropentalene-3a-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aR)-6-methyl-2-oxo-1,3,4,6a-tetrahydropentalene-3a-carboxylate is sourced from PubChem (CID 134922402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).