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

C13H12O5 — CID 11334128

IUPAC(3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one
SMILESCC1=CC(O/C=C2/C(=O)OC3CC=CC23)OC1=O
InChIInChI=1S/C13H12O5/c1-7-5-11(18-12(7)14)16-6-9-8-3-2-4-10(8)17-13(9)15/h2-3,5-6,8,10-11H,4H2,1H3/b9-6+
InChIKeyBAQQOIFUXUUHKH-RMKNXTFCSA-N
MW248.23 g/mol
LogP1.22
Rot. Bonds2

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

(3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one (PubChem CID 11334128) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one
PubChem CID11334128
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name(3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one
SMILESCC1=CC(O/C=C2/C(=O)OC3CC=CC23)OC1=O
InChIInChI=1S/C13H12O5/c1-7-5-11(18-12(7)14)16-6-9-8-3-2-4-10(8)17-13(9)15/h2-3,5-6,8,10-11H,4H2,1H3/b9-6+
InChIKeyBAQQOIFUXUUHKH-RMKNXTFCSA-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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one?
The IUPAC name of (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one (CID 11334128) is (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one?
The canonical SMILES for (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one is CC1=CC(O/C=C2/C(=O)OC3CC=CC23)OC1=O.
What is the InChIKey of (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one?
The InChIKey is BAQQOIFUXUUHKH-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H12O5/c1-7-5-11(18-12(7)14)16-6-9-8-3-2-4-10(8)17-13(9)15/h2-3,5-6,8,10-11H,4H2,1H3/b9-6+.
What are the key properties of (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one?
(3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one 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 (3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one is sourced from PubChem (CID 11334128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).