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

C12H10O5 — CID 90164671

IUPAC(3E,3aR,6aR)-3-[(5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one
SMILESO=C1C=CC(O/C=C2/C(=O)O[C@@H]3CC=C[C@H]23)O1
InChIInChI=1S/C12H10O5/c13-10-4-5-11(17-10)15-6-8-7-2-1-3-9(7)16-12(8)14/h1-2,4-7,9,11H,3H2/b8-6+/t7-,9-,11?/m1/s1
InChIKeyPTMZGNGAZQTXOM-OKVHKNPGSA-N
MW234.21 g/mol
LogP0.83
Rot. Bonds2

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

(3E,3aR,6aR)-3-[(5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one (PubChem CID 90164671) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is (3E,3aR,6aR)-3-[(5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3E,3aR,6aR)-3-[(5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one
PubChem CID90164671
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name(3E,3aR,6aR)-3-[(5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one
SMILESO=C1C=CC(O/C=C2/C(=O)O[C@@H]3CC=C[C@H]23)O1
InChIInChI=1S/C12H10O5/c13-10-4-5-11(17-10)15-6-8-7-2-1-3-9(7)16-12(8)14/h1-2,4-7,9,11H,3H2/b8-6+/t7-,9-,11?/m1/s1
InChIKeyPTMZGNGAZQTXOM-OKVHKNPGSA-N
XLogP0.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.83
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,3aR,6aR)-3-[(5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one?
The IUPAC name of (3E,3aR,6aR)-3-[(5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one (CID 90164671) is (3E,3aR,6aR)-3-[(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-[(5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one?
The canonical SMILES for (3E,3aR,6aR)-3-[(5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one is O=C1C=CC(O/C=C2/C(=O)O[C@@H]3CC=C[C@H]23)O1.
What is the InChIKey of (3E,3aR,6aR)-3-[(5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one?
The InChIKey is PTMZGNGAZQTXOM-OKVHKNPGSA-N. The full InChI is InChI=1S/C12H10O5/c13-10-4-5-11(17-10)15-6-8-7-2-1-3-9(7)16-12(8)14/h1-2,4-7,9,11H,3H2/b8-6+/t7-,9-,11?/m1/s1.
What are the key properties of (3E,3aR,6aR)-3-[(5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one?
(3E,3aR,6aR)-3-[(5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one has a molecular weight of 234.21 g/mol, XLogP of 0.83, 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-[(5-oxo-2H-furan-2-yl)oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one is sourced from PubChem (CID 90164671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).