ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate

C11H11FO6 — CID 117398645

IUPACethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1c(O)c(F)cc2c1OCO2
InChIInChI=1S/C11H11FO6/c1-2-16-11(15)9(14)7-8(13)5(12)3-6-10(7)18-4-17-6/h3,9,13-14H,2,4H2,1H3
InChIKeyAHQOMSVQXAVBJJ-UHFFFAOYSA-N
MW258.20 g/mol
LogP0.86
Rot. Bonds3

About ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate

ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate (PubChem CID 117398645) has the molecular formula C11H11FO6 and a molecular weight of 258.20 g/mol. Its IUPAC name is ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate
PubChem CID117398645
Molecular FormulaC11H11FO6
Molecular Weight258.20 g/mol
Exact Mass258.05
IUPAC Nameethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1c(O)c(F)cc2c1OCO2
InChIInChI=1S/C11H11FO6/c1-2-16-11(15)9(14)7-8(13)5(12)3-6-10(7)18-4-17-6/h3,9,13-14H,2,4H2,1H3
InChIKeyAHQOMSVQXAVBJJ-UHFFFAOYSA-N
XLogP0.86
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117356992
ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117400231
ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate
CID 117388370
ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate
CID 117492075
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117335732
3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal
CID 117324907
ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117462323
methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117491996
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117335730
ethyl 2-hydroxy-2-(2,4,5-trifluoro-3-hydroxyphenyl)acetate
CID 117108858
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117374774
methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate
CID 117321446

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate (CID 117398645) is ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate is CCOC(=O)C(O)c1c(O)c(F)cc2c1OCO2.
What is the InChIKey of ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate?
The InChIKey is AHQOMSVQXAVBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO6/c1-2-16-11(15)9(14)7-8(13)5(12)3-6-10(7)18-4-17-6/h3,9,13-14H,2,4H2,1H3.
What are the key properties of ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate?
ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate has a molecular weight of 258.20 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate is sourced from PubChem (CID 117398645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).