diethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate

C16H24O7 — CID 14153439

IUPACdiethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)C(C(=O)OCC)C2CC(OC)(OC)CC12
InChIInChI=1S/C16H24O7/c1-5-22-14(18)11-9-7-16(20-3,21-4)8-10(9)12(13(11)17)15(19)23-6-2/h9-12H,5-8H2,1-4H3
InChIKeyOTWPJHKJSPEYEE-UHFFFAOYSA-N
MW328.36 g/mol
LogP0.94
Rot. Bonds6

About diethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate

diethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate (PubChem CID 14153439) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is diethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate
PubChem CID14153439
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Namediethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)C(C(=O)OCC)C2CC(OC)(OC)CC12
InChIInChI=1S/C16H24O7/c1-5-22-14(18)11-9-7-16(20-3,21-4)8-10(9)12(13(11)17)15(19)23-6-2/h9-12H,5-8H2,1-4H3
InChIKeyOTWPJHKJSPEYEE-UHFFFAOYSA-N
XLogP0.94
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate?
The IUPAC name of diethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate (CID 14153439) is diethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate is CCOC(=O)C1C(=O)C(C(=O)OCC)C2CC(OC)(OC)CC12.
What is the InChIKey of diethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate?
The InChIKey is OTWPJHKJSPEYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O7/c1-5-22-14(18)11-9-7-16(20-3,21-4)8-10(9)12(13(11)17)15(19)23-6-2/h9-12H,5-8H2,1-4H3.
What are the key properties of diethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate?
diethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate has a molecular weight of 328.36 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1,3-dicarboxylate is sourced from PubChem (CID 14153439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).