ethyl 6-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

C13H22O7S — CID 156693316

IUPACethyl 6-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1CCC2(OCCO2)C(COS(C)(=O)=O)C1
InChIInChI=1S/C13H22O7S/c1-3-17-12(14)10-4-5-13(18-6-7-19-13)11(8-10)9-20-21(2,15)16/h10-11H,3-9H2,1-2H3
InChIKeyNMDIZQYYRHVGSI-UHFFFAOYSA-N
MW322.38 g/mol
LogP0.69
Rot. Bonds5

About ethyl 6-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

ethyl 6-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 156693316) has the molecular formula C13H22O7S and a molecular weight of 322.38 g/mol. Its IUPAC name is ethyl 6-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID156693316
Molecular FormulaC13H22O7S
Molecular Weight322.38 g/mol
Exact Mass322.11
IUPAC Nameethyl 6-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1CCC2(OCCO2)C(COS(C)(=O)=O)C1
InChIInChI=1S/C13H22O7S/c1-3-17-12(14)10-4-5-13(18-6-7-19-13)11(8-10)9-20-21(2,15)16/h10-11H,3-9H2,1-2H3
InChIKeyNMDIZQYYRHVGSI-UHFFFAOYSA-N
XLogP0.69
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[9-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]methyl methanesulfonate
CID 57486346
ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 159011584
ethyl 4-fluoro-4-methylcyclohexane-1-carboxylate;hydrofluoride
CID 143101970
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
ethyl 2-methyloxane-4-carboxylate
CID 131105017
ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate
CID 118208123
cis-ethyl (1R,3S)-3-(hydroxymethyl)cyclopentane-1-carboxylate
CID 10607292
cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate
CID 10583280
cis-ethyl (1S,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carboxylate
CID 24823393
ethyl (1'R,2'R,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate
CID 21175471
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 57416186

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl 6-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 156693316) is ethyl 6-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl 6-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl 6-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is CCOC(=O)C1CCC2(OCCO2)C(COS(C)(=O)=O)C1.
What is the InChIKey of ethyl 6-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is NMDIZQYYRHVGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O7S/c1-3-17-12(14)10-4-5-13(18-6-7-19-13)11(8-10)9-20-21(2,15)16/h10-11H,3-9H2,1-2H3.
What are the key properties of ethyl 6-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethyl 6-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 322.38 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(methylsulfonyloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 156693316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).