ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate

C16H18O5 — CID 117468926

IUPACethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate
SMILESCCOC(=O)C(=O)c1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C16H18O5/c1-2-19-15(18)14(17)11-6-7-12-13(10-11)21-16(20-12)8-4-3-5-9-16/h6-7,10H,2-5,8-9H2,1H3
InChIKeyXBBOJHXUXQLNFW-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.86
Rot. Bonds3

About ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate

ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate (PubChem CID 117468926) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate
PubChem CID117468926
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Nameethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate
SMILESCCOC(=O)C(=O)c1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C16H18O5/c1-2-19-15(18)14(17)11-6-7-12-13(10-11)21-16(20-12)8-4-3-5-9-16/h6-7,10H,2-5,8-9H2,1H3
InChIKeyXBBOJHXUXQLNFW-UHFFFAOYSA-N
XLogP2.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate
CID 117442174
ethyl 2-cyano-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-2-enoate
CID 71900689
4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid
CID 612547
ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
CID 55017028
ethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate
CID 52911141
6-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide
CID 51333086
ethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate
CID 117311787
ethyl 2-(6-hydroxynaphthalen-2-yl)-2-oxoacetate
CID 53231119
ethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate
CID 56949853
ethyl 2-(4-cyclohexyl-3-hydroxyphenyl)-2-oxoacetate
CID 20515140
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-hydroxy-4-methylbenzoate
CID 33282498
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate?
The IUPAC name of ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate (CID 117468926) is ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate.
What is the SMILES notation for ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate?
The canonical SMILES for ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate is CCOC(=O)C(=O)c1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate?
The InChIKey is XBBOJHXUXQLNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-2-19-15(18)14(17)11-6-7-12-13(10-11)21-16(20-12)8-4-3-5-9-16/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate?
ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate has a molecular weight of 290.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate is sourced from PubChem (CID 117468926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).