ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate

C12H14O6 — CID 117388370

IUPACethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate
SMILESCCOC(=O)C(O)c1cc(OC)cc2c1OCO2
InChIInChI=1S/C12H14O6/c1-3-16-12(14)10(13)8-4-7(15-2)5-9-11(8)18-6-17-9/h4-5,10,13H,3,6H2,1-2H3
InChIKeyPATADCVCGLMSFD-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.02
Rot. Bonds4

About ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate

ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate (PubChem CID 117388370) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate
PubChem CID117388370
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Nameethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate
SMILESCCOC(=O)C(O)c1cc(OC)cc2c1OCO2
InChIInChI=1S/C12H14O6/c1-3-16-12(14)10(13)8-4-7(15-2)5-9-11(8)18-6-17-9/h4-5,10,13H,3,6H2,1-2H3
InChIKeyPATADCVCGLMSFD-UHFFFAOYSA-N
XLogP1.02
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117400231
ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117462323
1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
CID 117323117
ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117356992
ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117398645
ethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate
CID 117492085
ethyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-hydroxyacetate
CID 117361967
ethyl 2-[3-(difluoromethyl)-2-hydroxy-5-methoxyphenyl]-2-hydroxyacetate
CID 117442001
ethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117493187
methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117487765
ethyl 2-hydroxy-2-[4-methoxy-2-(methoxymethyl)phenyl]acetate
CID 117388855
ethyl 2-hydroxy-2-(4-hydroxy-2,5-dimethoxyphenyl)acetate
CID 117393736

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate?
The IUPAC name of ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate (CID 117388370) is ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate?
The canonical SMILES for ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate is CCOC(=O)C(O)c1cc(OC)cc2c1OCO2.
What is the InChIKey of ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate?
The InChIKey is PATADCVCGLMSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-3-16-12(14)10(13)8-4-7(15-2)5-9-11(8)18-6-17-9/h4-5,10,13H,3,6H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate?
ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate has a molecular weight of 254.24 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate is sourced from PubChem (CID 117388370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).