methyl 2-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetate

C11H13BrO5 — CID 117490298

IUPACmethyl 2-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(C)cc(Br)c(OC)c1O
InChIInChI=1S/C11H13BrO5/c1-5-4-6(12)10(16-2)8(13)7(5)9(14)11(15)17-3/h4,9,13-14H,1-3H3
InChIKeyXFIPNVXDLINTOB-UHFFFAOYSA-N
MW305.12 g/mol
LogP1.68
Rot. Bonds3

About methyl 2-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetate

methyl 2-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetate (PubChem CID 117490298) has the molecular formula C11H13BrO5 and a molecular weight of 305.12 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetate
PubChem CID117490298
Molecular FormulaC11H13BrO5
Molecular Weight305.12 g/mol
Exact Mass303.99
IUPAC Namemethyl 2-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(C)cc(Br)c(OC)c1O
InChIInChI=1S/C11H13BrO5/c1-5-4-6(12)10(16-2)8(13)7(5)9(14)11(15)17-3/h4,9,13-14H,1-3H3
InChIKeyXFIPNVXDLINTOB-UHFFFAOYSA-N
XLogP1.68
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(5-bromo-2-hydroxy-4-methoxy-3-methylphenyl)-2-hydroxyacetate
CID 117490300
3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
CID 117488985
methyl 2-(6-bromo-2-hydroxy-3-methylphenyl)-2-hydroxyacetate
CID 117439457
methyl 2-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)-2-hydroxyacetate
CID 117493779
2,4-dibromo-3-methoxy-6-methylphenol
CID 11822564
2-amino-2-(4-bromo-2,3-dimethoxy-6-methylphenyl)acetic acid
CID 117488957
methyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate
CID 117369055
methyl 2-(3-bromo-5-ethyl-2-methoxyphenyl)-2-hydroxyacetate
CID 117488003
methyl 2-(3-bromo-2-fluoro-6-hydroxy-5-methoxyphenyl)-2-hydroxyacetate
CID 117493783
methyl 2-(6-bromo-2,3-dimethylphenyl)-2-hydroxyacetate
CID 117434935
methyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 117475569
methyl 3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropanoate
CID 69245767

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetate (CID 117490298) is methyl 2-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetate is COC(=O)C(O)c1c(C)cc(Br)c(OC)c1O.
What is the InChIKey of methyl 2-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetate?
The InChIKey is XFIPNVXDLINTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO5/c1-5-4-6(12)10(16-2)8(13)7(5)9(14)11(15)17-3/h4,9,13-14H,1-3H3.
What are the key properties of methyl 2-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetate?
methyl 2-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetate has a molecular weight of 305.12 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117490298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).