ethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate

C13H20O5 — CID 14153440

IUPACethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
SMILESCCOC(=O)C1C(=O)CC2CC(OC)(OC)CC21
InChIInChI=1S/C13H20O5/c1-4-18-12(15)11-9-7-13(16-2,17-3)6-8(9)5-10(11)14/h8-9,11H,4-7H2,1-3H3
InChIKeyUSXYUEWEVARGRJ-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.15
Rot. Bonds4

About ethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate

ethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate (PubChem CID 14153440) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
PubChem CID14153440
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nameethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
SMILESCCOC(=O)C1C(=O)CC2CC(OC)(OC)CC21
InChIInChI=1S/C13H20O5/c1-4-18-12(15)11-9-7-13(16-2,17-3)6-8(9)5-10(11)14/h8-9,11H,4-7H2,1-3H3
InChIKeyUSXYUEWEVARGRJ-UHFFFAOYSA-N
XLogP1.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate?
The IUPAC name of ethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate (CID 14153440) is ethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate?
The canonical SMILES for ethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate is CCOC(=O)C1C(=O)CC2CC(OC)(OC)CC21.
What is the InChIKey of ethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate?
The InChIKey is USXYUEWEVARGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-18-12(15)11-9-7-13(16-2,17-3)6-8(9)5-10(11)14/h8-9,11H,4-7H2,1-3H3.
What are the key properties of ethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate?
ethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate is sourced from PubChem (CID 14153440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).