diethyl (3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5,5-dicarboxylate

C15H24O5 — CID 11380573

IUPACdiethyl (3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2COC(C)(C)[C@H]2C1
InChIInChI=1S/C15H24O5/c1-5-18-12(16)15(13(17)19-6-2)7-10-9-20-14(3,4)11(10)8-15/h10-11H,5-9H2,1-4H3/t10-,11-/m0/s1
InChIKeyJSIVNSXSIYCVBH-QWRGUYRKSA-N
MW284.35 g/mol
LogP1.93
Rot. Bonds4

About diethyl (3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5,5-dicarboxylate

diethyl (3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5,5-dicarboxylate (PubChem CID 11380573) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is diethyl (3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5,5-dicarboxylate
PubChem CID11380573
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namediethyl (3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2COC(C)(C)[C@H]2C1
InChIInChI=1S/C15H24O5/c1-5-18-12(16)15(13(17)19-6-2)7-10-9-20-14(3,4)11(10)8-15/h10-11H,5-9H2,1-4H3/t10-,11-/m0/s1
InChIKeyJSIVNSXSIYCVBH-QWRGUYRKSA-N
XLogP1.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5,5-dicarboxylate 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 diethyl (3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5,5-dicarboxylate?
The IUPAC name of diethyl (3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5,5-dicarboxylate (CID 11380573) is diethyl (3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5,5-dicarboxylate.
What is the SMILES notation for diethyl (3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5,5-dicarboxylate?
The canonical SMILES for diethyl (3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@H]2COC(C)(C)[C@H]2C1.
What is the InChIKey of diethyl (3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5,5-dicarboxylate?
The InChIKey is JSIVNSXSIYCVBH-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H24O5/c1-5-18-12(16)15(13(17)19-6-2)7-10-9-20-14(3,4)11(10)8-15/h10-11H,5-9H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of diethyl (3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5,5-dicarboxylate?
diethyl (3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5,5-dicarboxylate has a molecular weight of 284.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5,5-dicarboxylate is sourced from PubChem (CID 11380573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).