diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

C15H20O5 — CID 11471505

IUPACdiethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(C)C(=O)C[C@@H]2C1
InChIInChI=1S/C15H20O5/c1-4-19-13(17)15(14(18)20-5-2)7-10-6-12(16)9(3)11(10)8-15/h10H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyKJRHDHISTICOGE-SNVBAGLBSA-N
MW280.32 g/mol
LogP1.80
Rot. Bonds4

About diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 11471505) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID11471505
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namediethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(C)C(=O)C[C@@H]2C1
InChIInChI=1S/C15H20O5/c1-4-19-13(17)15(14(18)20-5-2)7-10-6-12(16)9(3)11(10)8-15/h10H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyKJRHDHISTICOGE-SNVBAGLBSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.80
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)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 11471505) is diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C(C)C(=O)C[C@@H]2C1.
What is the InChIKey of diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is KJRHDHISTICOGE-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-19-13(17)15(14(18)20-5-2)7-10-6-12(16)9(3)11(10)8-15/h10H,4-8H2,1-3H3/t10-/m1/s1.
What are the key properties of diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 11471505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).