propan-2-yl 3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

C11H16O4 — CID 101499406

IUPACpropan-2-yl 3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCC(C)OC(=O)C12CCCC1COC2=O
InChIInChI=1S/C11H16O4/c1-7(2)15-10(13)11-5-3-4-8(11)6-14-9(11)12/h7-8H,3-6H2,1-2H3
InChIKeyVFXXRJYWJCQZET-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.28
Rot. Bonds2

About propan-2-yl 3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

propan-2-yl 3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (PubChem CID 101499406) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is propan-2-yl 3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
PubChem CID101499406
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namepropan-2-yl 3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
SMILESCC(C)OC(=O)C12CCCC1COC2=O
InChIInChI=1S/C11H16O4/c1-7(2)15-10(13)11-5-3-4-8(11)6-14-9(11)12/h7-8H,3-6H2,1-2H3
InChIKeyVFXXRJYWJCQZET-UHFFFAOYSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl 3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Diethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate
CID 2836711
Diethyl tetrahydrofurfurylmalonate
CID 3015896
1,3-Dimethyl 2-((tetrahydro-2-furanyl)methyl)propanedioate
CID 15730339
(3S,3aS,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carboxylic acid
CID 15690525
(3R,3aS,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carboxylic acid
CID 15690526
Diethyl 2-[1-(oxolan-2-yl)ethyl]propanedioate
CID 25179163
Diethyl 2-cyclopentyl-2-methylmalonate
CID 68012188
Methyl 9-oxa-10-oxobicyclo[6.3.0]undecane-11-carboxylate
CID 12228700
methyl (3aR,6aS)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 24894961
dimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate
CID 101373749
dimethyl (3aR,4aS,7aR,7bS)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate
CID 101373751
Dipropan-2-yl 2-(acetyloxymethyl)cyclopentane-1,1-dicarboxylate
CID 101499405

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The IUPAC name of propan-2-yl 3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (CID 101499406) is propan-2-yl 3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.
What is the SMILES notation for propan-2-yl 3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The canonical SMILES for propan-2-yl 3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is CC(C)OC(=O)C12CCCC1COC2=O.
What is the InChIKey of propan-2-yl 3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
The InChIKey is VFXXRJYWJCQZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(2)15-10(13)11-5-3-4-8(11)6-14-9(11)12/h7-8H,3-6H2,1-2H3.
What are the key properties of propan-2-yl 3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?
propan-2-yl 3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is sourced from PubChem (CID 101499406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).