ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate

C13H14O6 — CID 117419327

IUPACethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc2c(cc1O)OCCCO2
InChIInChI=1S/C13H14O6/c1-2-17-13(16)12(15)8-6-10-11(7-9(8)14)19-5-3-4-18-10/h6-7,14H,2-5H2,1H3
InChIKeyZSLWZLXOWCJNJY-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.30
Rot. Bonds3

About ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate

ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate (PubChem CID 117419327) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate
PubChem CID117419327
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Nameethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc2c(cc1O)OCCCO2
InChIInChI=1S/C13H14O6/c1-2-17-13(16)12(15)8-6-10-11(7-9(8)14)19-5-3-4-18-10/h6-7,14H,2-5H2,1H3
InChIKeyZSLWZLXOWCJNJY-UHFFFAOYSA-N
XLogP1.30
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate
CID 117499983
ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate
CID 55017534
ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 117445951
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate
CID 117378467
5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid
CID 117388254
ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate
CID 117383240
ethyl 2-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-2-oxoacetate
CID 117378873
[6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate
CID 131846213
ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate
CID 117358575
ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
CID 117453550
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate
CID 117462242

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate (CID 117419327) is ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cc2c(cc1O)OCCCO2.
What is the InChIKey of ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate?
The InChIKey is ZSLWZLXOWCJNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-2-17-13(16)12(15)8-6-10-11(7-9(8)14)19-5-3-4-18-10/h6-7,14H,2-5H2,1H3.
What are the key properties of ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate?
ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate has a molecular weight of 266.25 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate is sourced from PubChem (CID 117419327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).