3a-(2,2-dimethylpropanoyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

C13H18O3 — CID 142038074

IUPAC3a-(2,2-dimethylpropanoyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(C(=O)C(C)(C)C)C1
InChIInChI=1S/C13H18O3/c1-8-5-9-7-16-11(15)13(9,6-8)10(14)12(2,3)4/h9H,1,5-7H2,2-4H3
InChIKeyXBUWJCWKCCBEIY-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.11
Rot. Bonds1

About 3a-(2,2-dimethylpropanoyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

3a-(2,2-dimethylpropanoyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 142038074) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3a-(2,2-dimethylpropanoyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name3a-(2,2-dimethylpropanoyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID142038074
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3a-(2,2-dimethylpropanoyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(C(=O)C(C)(C)C)C1
InChIInChI=1S/C13H18O3/c1-8-5-9-7-16-11(15)13(9,6-8)10(14)12(2,3)4/h9H,1,5-7H2,2-4H3
InChIKeyXBUWJCWKCCBEIY-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3a-(2,2-dimethylpropanoyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one with MolForge

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Related Compounds

cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10705091
methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10799154
methyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10822332
(3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 11263851
triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate
CID 11702816
(3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 14482484
ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 15358060
methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 15358062
methyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 101729450
cis-diethyl (3S,4R)-3-methyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 101897662
Ethyl 1-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxocyclopentane-1-carboxylate
CID 134853113

Frequently Asked Questions

What is the IUPAC name of 3a-(2,2-dimethylpropanoyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of 3a-(2,2-dimethylpropanoyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 142038074) is 3a-(2,2-dimethylpropanoyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for 3a-(2,2-dimethylpropanoyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for 3a-(2,2-dimethylpropanoyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1CC2COC(=O)C2(C(=O)C(C)(C)C)C1.
What is the InChIKey of 3a-(2,2-dimethylpropanoyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is XBUWJCWKCCBEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8-5-9-7-16-11(15)13(9,6-8)10(14)12(2,3)4/h9H,1,5-7H2,2-4H3.
What are the key properties of 3a-(2,2-dimethylpropanoyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
3a-(2,2-dimethylpropanoyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 222.28 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(2,2-dimethylpropanoyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 142038074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).