ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate

C11H18O5S — CID 83046824

IUPACethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
SMILESCCCC1(C(=O)OCC)OC12CCS(=O)(=O)C2
InChIInChI=1S/C11H18O5S/c1-3-5-11(9(12)15-4-2)10(16-11)6-7-17(13,14)8-10/h3-8H2,1-2H3
InChIKeyKOWRNAKUHNUMOV-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.68
Rot. Bonds4

About ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate

ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate (PubChem CID 83046824) has the molecular formula C11H18O5S and a molecular weight of 262.33 g/mol. Its IUPAC name is ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
PubChem CID83046824
Molecular FormulaC11H18O5S
Molecular Weight262.33 g/mol
Exact Mass262.09
IUPAC Nameethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
SMILESCCCC1(C(=O)OCC)OC12CCS(=O)(=O)C2
InChIInChI=1S/C11H18O5S/c1-3-5-11(9(12)15-4-2)10(16-11)6-7-17(13,14)8-10/h3-8H2,1-2H3
InChIKeyKOWRNAKUHNUMOV-UHFFFAOYSA-N
XLogP0.68
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate with MolForge

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Related Compounds

ethyl 2-ethyl-1-oxaspiro[2.2]pentane-2-carboxylate
CID 15207484
ethyl 4,4-dimethyl-2-propyl-1-oxaspiro[2.4]heptane-2-carboxylate
CID 83047841
ethyl 2-ethyl-1-oxaspiro[2.7]decane-2-carboxylate
CID 79299007
ethyl 4-methoxy-2-propyl-1-oxaspiro[2.5]octane-2-carboxylate
CID 106874628
diethyl 2-[(2-ethoxycarbonyl-3,3-dimethyloxiran-2-yl)methyl]propanedioate
CID 10710500
ethyl 2-ethyl-3,3-dipropyloxirane-2-carboxylate
CID 79298033
diethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)propanedioate
CID 63166217
methyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
CID 103354786
ethyl 2-ethyl-5-methyl-1-oxaspiro[2.4]heptane-2-carboxylate
CID 79298034
1,1-dioxo-4-propylthiane-4-carboxamide
CID 118669204
ethyl 2,4-diethyl-1-oxaspiro[2.5]octane-2-carboxylate
CID 79298264
cyclopentane;ethyl 2-propyloxirane-2-carboxylate
CID 88748989

Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate?
The IUPAC name of ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate (CID 83046824) is ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate.
What is the SMILES notation for ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate?
The canonical SMILES for ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate is CCCC1(C(=O)OCC)OC12CCS(=O)(=O)C2.
What is the InChIKey of ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate?
The InChIKey is KOWRNAKUHNUMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5S/c1-3-5-11(9(12)15-4-2)10(16-11)6-7-17(13,14)8-10/h3-8H2,1-2H3.
What are the key properties of ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate?
ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate has a molecular weight of 262.33 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate is sourced from PubChem (CID 83046824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).