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

C13H12O5 — CID 11806992

IUPAC(3E,3aR,6aR)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one
SMILESCC1=C[C@H](O/C=C2/C(=O)O[C@@H]3CC=C[C@H]23)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+/t8-,10-,11-/m1/s1
InChIKeyBAQQOIFUXUUHKH-GEGCJXFRSA-N
MW248.23 g/mol
LogP1.22
Rot. Bonds2

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

(3E,3aR,6aR)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one (PubChem CID 11806992) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is (3E,3aR,6aR)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3E,3aR,6aR)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one
PubChem CID11806992
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name(3E,3aR,6aR)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one
SMILESCC1=C[C@H](O/C=C2/C(=O)O[C@@H]3CC=C[C@H]23)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+/t8-,10-,11-/m1/s1
InChIKeyBAQQOIFUXUUHKH-GEGCJXFRSA-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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Related Compounds

(3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one
CID 10900976
(4Z,7E)-2,6-dimethyl-7-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3,6-dihydro-2H-oxocin-8-one
CID 143088484
(3Z)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
CID 70873306
(3Z,3aR,4R,8bR)-4-hydroxy-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
CID 132565358
(3E,3aS,5R,8aS,8bR)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,5,6,7,8a,8b-hexahydroindeno[1,2-b]furan-2-one
CID 101036906
4-methyl-2-[(2-oxo-4-phenyloxolan-3-ylidene)methoxy]-2H-furan-5-one
CID 71966699
(3Z,3aR,8aS,8bS)-8a-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-5,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2-one
CID 154496131
(3aR,8aS,8bS)-8a-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-5,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2-one
CID 162962620
(5E)-5-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-dien-4-one
CID 90069200
4-hydroxy-5,8-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
CID 162947536
(3E,3aR,4R,8bR)-4-hydroxy-7,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
CID 51041887
(2R)-2-[(E)-[(3aS,6aS)-4,5-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydropentalen-1-ylidene]methoxy]-4-methyl-2H-furan-5-one
CID 157101567

Frequently Asked Questions

What is the IUPAC name of (3E,3aR,6aR)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one?
The IUPAC name of (3E,3aR,6aR)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one (CID 11806992) is (3E,3aR,6aR)-3-[[(2R)-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,3aR,6aR)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one?
The canonical SMILES for (3E,3aR,6aR)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one is CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3CC=C[C@H]23)OC1=O.
What is the InChIKey of (3E,3aR,6aR)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one?
The InChIKey is BAQQOIFUXUUHKH-GEGCJXFRSA-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+/t8-,10-,11-/m1/s1.
What are the key properties of (3E,3aR,6aR)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one?
(3E,3aR,6aR)-3-[[(2R)-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,3aR,6aR)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one is sourced from PubChem (CID 11806992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).