methyl (3aS,6aR)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

C9H12O4 — CID 102094835

IUPACmethyl (3aS,6aR)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCOC(=O)[C@]12CCC[C@H]1COC2=O
InChIInChI=1S/C9H12O4/c1-12-7(10)9-4-2-3-6(9)5-13-8(9)11/h6H,2-5H2,1H3/t6-,9-/m0/s1
InChIKeyOUHVEIZLCLAFLM-RCOVLWMOSA-N
MW184.19 g/mol
LogP0.50
Rot. Bonds1

About methyl (3aS,6aR)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

methyl (3aS,6aR)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (PubChem CID 102094835) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl (3aS,6aR)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aR)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
PubChem CID102094835
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl (3aS,6aR)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCOC(=O)[C@]12CCC[C@H]1COC2=O
InChIInChI=1S/C9H12O4/c1-12-7(10)9-4-2-3-6(9)5-13-8(9)11/h6H,2-5H2,1H3/t6-,9-/m0/s1
InChIKeyOUHVEIZLCLAFLM-RCOVLWMOSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aS,6aR)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate with MolForge

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Related Compounds

Ethyl 2-oxo-3-pentyloxolane-3-carboxylate
CID 5045113
Diethyl 2-cyclopentyl-2-ethylmalonate
CID 57267306
Diethyl 2-cyclopentyl-2-methylmalonate
CID 68012188
1,1-Cyclopentanedicarboxylic acid, 2-formyl-, diethyl ester, (2R)-
CID 12168015
methyl (3aR,6aS)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 24894961
Dipropan-2-yl 2-(acetyloxymethyl)cyclopentane-1,1-dicarboxylate
CID 101499405
propan-2-yl 3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 101499406
propan-2-yl 5-butyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 101524360
methyl (3aR,6aS)-3,3,3a-trimethyl-1-oxo-5,6-dihydro-4H-cyclopenta[c]furan-6a-carboxylate
CID 102294597
methyl (1R,3aR,6aS)-1-butyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102409807
methyl (3S,4S)-4-methyl-3-pentyloxolane-3-carboxylate
CID 134836392
methyl (3aR,6aS)-1-butyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 134858923

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aR)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The IUPAC name of methyl (3aS,6aR)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (CID 102094835) is methyl (3aS,6aR)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aR)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aR)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is COC(=O)[C@]12CCC[C@H]1COC2=O.
What is the InChIKey of methyl (3aS,6aR)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The InChIKey is OUHVEIZLCLAFLM-RCOVLWMOSA-N. The full InChI is InChI=1S/C9H12O4/c1-12-7(10)9-4-2-3-6(9)5-13-8(9)11/h6H,2-5H2,1H3/t6-,9-/m0/s1.
What are the key properties of methyl (3aS,6aR)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
methyl (3aS,6aR)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aR)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is sourced from PubChem (CID 102094835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).