(4-methyl-5-oxo-2H-furan-2-yl) 4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate

C13H12O5 — CID 566116

IUPAC(4-methyl-5-oxo-2H-furan-2-yl) 4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
SMILESCC1=CC(OC(=O)C2=COC3C=CCC23)OC1=O
InChIInChI=1S/C13H12O5/c1-7-5-11(17-12(7)14)18-13(15)9-6-16-10-4-2-3-8(9)10/h2,4-6,8,10-11H,3H2,1H3
InChIKeyLERSFCZXSJUXBW-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.22
Rot. Bonds2

About (4-methyl-5-oxo-2H-furan-2-yl) 4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate

(4-methyl-5-oxo-2H-furan-2-yl) 4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate (PubChem CID 566116) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is (4-methyl-5-oxo-2H-furan-2-yl) 4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate.

Molecular Properties

Compound Name(4-methyl-5-oxo-2H-furan-2-yl) 4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
PubChem CID566116
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name(4-methyl-5-oxo-2H-furan-2-yl) 4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
SMILESCC1=CC(OC(=O)C2=COC3C=CCC23)OC1=O
InChIInChI=1S/C13H12O5/c1-7-5-11(17-12(7)14)18-13(15)9-6-16-10-4-2-3-8(9)10/h2,4-6,8,10-11H,3H2,1H3
InChIKeyLERSFCZXSJUXBW-UHFFFAOYSA-N
XLogP1.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4-methyl-5-oxo-2H-furan-2-yl) 4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2H-Cyclopenta(b)furan-2-one, 3-((((2S)-2,5-dihydro-4-methyl-5-oxo-2-furanyl)oxy)methylene)-3,3a,4,6a-tetrahydro-, (3E,3aS,6aS)-
CID 3036801
Methyl 5-methyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 342660
Strigol deriv
CID 5358842
6,8-Dimethyl-3,7,9-trioxatricyclo[6.3.0.01,5]undeca-5,10-dien-4-one
CID 396538
dl-3-[[2,5-dihydro-3-methyl-2-oxo-5-furanyl]oxo]methylene-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-one
CID 11311214
dimethyl 6a-methyl-3aH-furo[2,3-b]furan-4,5-dicarboxylate
CID 76453084
methyl (3aR,6aR)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
CID 102157245
(3E)-4,5-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxolan-2-one
CID 134857979
methyl (3aS,6aS)-2-butyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
CID 134900064
methyl (3aS,6aS)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
CID 134900065
methyl (3aS,6aS)-2-(2-methoxy-2-oxoethyl)-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
CID 134900121
methyl (3aR,6aR)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
CID 134972565

Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-oxo-2H-furan-2-yl) 4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The IUPAC name of (4-methyl-5-oxo-2H-furan-2-yl) 4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate (CID 566116) is (4-methyl-5-oxo-2H-furan-2-yl) 4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate.
What is the SMILES notation for (4-methyl-5-oxo-2H-furan-2-yl) 4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The canonical SMILES for (4-methyl-5-oxo-2H-furan-2-yl) 4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate is CC1=CC(OC(=O)C2=COC3C=CCC23)OC1=O.
What is the InChIKey of (4-methyl-5-oxo-2H-furan-2-yl) 4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The InChIKey is LERSFCZXSJUXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-7-5-11(17-12(7)14)18-13(15)9-6-16-10-4-2-3-8(9)10/h2,4-6,8,10-11H,3H2,1H3.
What are the key properties of (4-methyl-5-oxo-2H-furan-2-yl) 4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
(4-methyl-5-oxo-2H-furan-2-yl) 4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate has a molecular weight of 248.23 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-oxo-2H-furan-2-yl) 4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate is sourced from PubChem (CID 566116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).