ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate

C12H12O6 — CID 117383240

IUPACethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(O)ccc2c1OCCO2
InChIInChI=1S/C12H12O6/c1-2-16-12(15)10(14)9-7(13)3-4-8-11(9)18-6-5-17-8/h3-4,13H,2,5-6H2,1H3
InChIKeyCQVVGIGPHKFAGI-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.91
Rot. Bonds3

About ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate

ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate (PubChem CID 117383240) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate
PubChem CID117383240
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Nameethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(O)ccc2c1OCCO2
InChIInChI=1S/C12H12O6/c1-2-16-12(15)10(14)9-7(13)3-4-8-11(9)18-6-5-17-8/h3-4,13H,2,5-6H2,1H3
InChIKeyCQVVGIGPHKFAGI-UHFFFAOYSA-N
XLogP0.91
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.91
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-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoate
CID 15613474
ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
CID 117453550
ethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 15613478
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate
CID 117378467
ethyl 2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
CID 117497749
ethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate
CID 117481047
ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate
CID 117419327
ethyl 6-hydroxy-2,3-dihydro-1-benzofuran-7-carboxylate
CID 174245310
ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate
CID 55017534
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 84675883
ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 117445951
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate (CID 117383240) is ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate is CCOC(=O)C(=O)c1c(O)ccc2c1OCCO2.
What is the InChIKey of ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate?
The InChIKey is CQVVGIGPHKFAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-2-16-12(15)10(14)9-7(13)3-4-8-11(9)18-6-5-17-8/h3-4,13H,2,5-6H2,1H3.
What are the key properties of ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate?
ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate has a molecular weight of 252.22 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate is sourced from PubChem (CID 117383240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).