6-(diethoxymethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

C12H18O4 — CID 142664751

IUPAC6-(diethoxymethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESCCOC(OCC)C1C(=O)C=C2COCC21
InChIInChI=1S/C12H18O4/c1-3-15-12(16-4-2)11-9-7-14-6-8(9)5-10(11)13/h5,9,11-12H,3-4,6-7H2,1-2H3
InChIKeyKPTUPRFFPWKZBQ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.16
Rot. Bonds5

About 6-(diethoxymethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

6-(diethoxymethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (PubChem CID 142664751) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 6-(diethoxymethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name6-(diethoxymethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
PubChem CID142664751
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name6-(diethoxymethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESCCOC(OCC)C1C(=O)C=C2COCC21
InChIInChI=1S/C12H18O4/c1-3-15-12(16-4-2)11-9-7-14-6-8(9)5-10(11)13/h5,9,11-12H,3-4,6-7H2,1-2H3
InChIKeyKPTUPRFFPWKZBQ-UHFFFAOYSA-N
XLogP1.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-(diethoxymethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(diethoxymethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The IUPAC name of 6-(diethoxymethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (CID 142664751) is 6-(diethoxymethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for 6-(diethoxymethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The canonical SMILES for 6-(diethoxymethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is CCOC(OCC)C1C(=O)C=C2COCC21.
What is the InChIKey of 6-(diethoxymethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The InChIKey is KPTUPRFFPWKZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-15-12(16-4-2)11-9-7-14-6-8(9)5-10(11)13/h5,9,11-12H,3-4,6-7H2,1-2H3.
What are the key properties of 6-(diethoxymethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
6-(diethoxymethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one has a molecular weight of 226.27 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethoxymethyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 142664751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).