(3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one

C9H12O3 — CID 10702249

IUPAC(3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
SMILESCO/C=C1/C(=O)C[C@@H]2COC[C@H]12
InChIInChI=1S/C9H12O3/c1-11-4-8-7-5-12-3-6(7)2-9(8)10/h4,6-7H,2-3,5H2,1H3/b8-4+/t6-,7+/m1/s1
InChIKeyXXBKLYXCEOYWQJ-XSRVNQBZSA-N
MW168.19 g/mol
LogP0.75
Rot. Bonds1

About (3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one

(3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one (PubChem CID 10702249) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
PubChem CID10702249
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
SMILESCO/C=C1/C(=O)C[C@@H]2COC[C@H]12
InChIInChI=1S/C9H12O3/c1-11-4-8-7-5-12-3-6(7)2-9(8)10/h4,6-7H,2-3,5H2,1H3/b8-4+/t6-,7+/m1/s1
InChIKeyXXBKLYXCEOYWQJ-XSRVNQBZSA-N
XLogP0.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one with MolForge

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Related Compounds

3-Methyl-1-(2-methylideneoxolan-3-yl)but-3-en-2-one
CID 144794351
(3aS,4Z,6aS)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10582982
(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10607503
(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-propyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10632258
(3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10726106
(4E)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 101111051
(4Z)-4-(hydroxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 101111052
(6E)-6-ethylidene-4-propan-2-ylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
CID 102186051
(4E,6E)-4-(2,2-dimethylpropylidene)-6-ethylidene-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
CID 102186056
3-Methyl-1-(oxolan-3-yl)but-3-en-2-one
CID 103986347
(3aR,4E,6S,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 177599659

Frequently Asked Questions

What is the IUPAC name of (3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The IUPAC name of (3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one (CID 10702249) is (3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one.
What is the SMILES notation for (3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The canonical SMILES for (3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one is CO/C=C1/C(=O)C[C@@H]2COC[C@H]12.
What is the InChIKey of (3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
The InChIKey is XXBKLYXCEOYWQJ-XSRVNQBZSA-N. The full InChI is InChI=1S/C9H12O3/c1-11-4-8-7-5-12-3-6(7)2-9(8)10/h4,6-7H,2-3,5H2,1H3/b8-4+/t6-,7+/m1/s1.
What are the key properties of (3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one?
(3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one has a molecular weight of 168.19 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one is sourced from PubChem (CID 10702249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).