dimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

C15H20O5 — CID 102504790

IUPACdimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCC1=C2CC(C(=O)OC)(C(=O)OC)C[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C15H20O5/c1-5-9-11-7-15(13(17)19-3,14(18)20-4)6-10(11)8(2)12(9)16/h8,10H,5-7H2,1-4H3/t8-,10-/m1/s1
InChIKeyUZDRYBZQDKLNBA-PSASIEDQSA-N
MW280.32 g/mol
LogP1.65
Rot. Bonds3

About dimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

dimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 102504790) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is dimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID102504790
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namedimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCC1=C2CC(C(=O)OC)(C(=O)OC)C[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C15H20O5/c1-5-9-11-7-15(13(17)19-3,14(18)20-4)6-10(11)8(2)12(9)16/h8,10H,5-7H2,1-4H3/t8-,10-/m1/s1
InChIKeyUZDRYBZQDKLNBA-PSASIEDQSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.65
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 dimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 102504790) is dimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is CCC1=C2CC(C(=O)OC)(C(=O)OC)C[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of dimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is UZDRYBZQDKLNBA-PSASIEDQSA-N. The full InChI is InChI=1S/C15H20O5/c1-5-9-11-7-15(13(17)19-3,14(18)20-4)6-10(11)8(2)12(9)16/h8,10H,5-7H2,1-4H3/t8-,10-/m1/s1.
What are the key properties of dimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
dimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 102504790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).