diethyl (3aR)-3a,6-dimethyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate

C16H22O5 — CID 134902844

IUPACdiethyl (3aR)-3a,6-dimethyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(C)C(=O)C[C@@]2(C)C1
InChIInChI=1S/C16H22O5/c1-5-20-13(18)16(14(19)21-6-2)7-11-10(3)12(17)8-15(11,4)9-16/h5-9H2,1-4H3/t15-/m0/s1
InChIKeyOHEZGGQYLYJROC-HNNXBMFYSA-N
MW294.35 g/mol
LogP2.19
Rot. Bonds4

About diethyl (3aR)-3a,6-dimethyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate

diethyl (3aR)-3a,6-dimethyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate (PubChem CID 134902844) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is diethyl (3aR)-3a,6-dimethyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR)-3a,6-dimethyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate
PubChem CID134902844
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namediethyl (3aR)-3a,6-dimethyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(C)C(=O)C[C@@]2(C)C1
InChIInChI=1S/C16H22O5/c1-5-20-13(18)16(14(19)21-6-2)7-11-10(3)12(17)8-15(11,4)9-16/h5-9H2,1-4H3/t15-/m0/s1
InChIKeyOHEZGGQYLYJROC-HNNXBMFYSA-N
XLogP2.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl (3aR)-3a,6-dimethyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-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 (3aR)-3a,6-dimethyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aR)-3a,6-dimethyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate (CID 134902844) is diethyl (3aR)-3a,6-dimethyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aR)-3a,6-dimethyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aR)-3a,6-dimethyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C(C)C(=O)C[C@@]2(C)C1.
What is the InChIKey of diethyl (3aR)-3a,6-dimethyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate?
The InChIKey is OHEZGGQYLYJROC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22O5/c1-5-20-13(18)16(14(19)21-6-2)7-11-10(3)12(17)8-15(11,4)9-16/h5-9H2,1-4H3/t15-/m0/s1.
What are the key properties of diethyl (3aR)-3a,6-dimethyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate?
diethyl (3aR)-3a,6-dimethyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR)-3a,6-dimethyl-5-oxo-3,4-dihydro-1H-pentalene-2,2-dicarboxylate is sourced from PubChem (CID 134902844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).