diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

C14H18O5 — CID 101063756

IUPACdiethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CC(=O)C[C@@H]2C1
InChIInChI=1S/C14H18O5/c1-3-18-12(16)14(13(17)19-4-2)7-9-5-11(15)6-10(9)8-14/h5,10H,3-4,6-8H2,1-2H3/t10-/m1/s1
InChIKeyVTGDEEZVFBGXQU-SNVBAGLBSA-N
MW266.29 g/mol
LogP1.41
Rot. Bonds4

About diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 101063756) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID101063756
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namediethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CC(=O)C[C@@H]2C1
InChIInChI=1S/C14H18O5/c1-3-18-12(16)14(13(17)19-4-2)7-9-5-11(15)6-10(9)8-14/h5,10H,3-4,6-8H2,1-2H3/t10-/m1/s1
InChIKeyVTGDEEZVFBGXQU-SNVBAGLBSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 101063756) is diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=CC(=O)C[C@@H]2C1.
What is the InChIKey of diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is VTGDEEZVFBGXQU-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-18-12(16)14(13(17)19-4-2)7-9-5-11(15)6-10(9)8-14/h5,10H,3-4,6-8H2,1-2H3/t10-/m1/s1.
What are the key properties of diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 101063756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).