ethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate

C15H16O5 — CID 117442174

IUPACethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate
SMILESCCOC(=O)C(=O)c1ccc2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C15H16O5/c1-2-18-14(17)13(16)10-3-4-11-12(7-10)20-9-15(5-6-15)8-19-11/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyUNPVCNMFEJLRJA-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.98
Rot. Bonds3

About ethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate

ethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate (PubChem CID 117442174) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate
PubChem CID117442174
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Nameethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate
SMILESCCOC(=O)C(=O)c1ccc2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C15H16O5/c1-2-18-14(17)13(16)10-3-4-11-12(7-10)20-9-15(5-6-15)8-19-11/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyUNPVCNMFEJLRJA-UHFFFAOYSA-N
XLogP1.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.98
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[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate
CID 117468926
2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone
CID 117370349
N-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604958
N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604159
ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
CID 55017028
ethyl 2-(6-hydroxynaphthalen-2-yl)-2-oxoacetate
CID 53231119
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
N-(2-morpholin-4-ylethyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100605642
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide
CID 100604062
N-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604710

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate?
The IUPAC name of ethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate (CID 117442174) is ethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate.
What is the SMILES notation for ethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate?
The canonical SMILES for ethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate is CCOC(=O)C(=O)c1ccc2c(c1)OCC1(CC1)CO2.
What is the InChIKey of ethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate?
The InChIKey is UNPVCNMFEJLRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-2-18-14(17)13(16)10-3-4-11-12(7-10)20-9-15(5-6-15)8-19-11/h3-4,7H,2,5-6,8-9H2,1H3.
What are the key properties of ethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate?
ethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate has a molecular weight of 276.29 g/mol, XLogP of 1.98, 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[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate is sourced from PubChem (CID 117442174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).