ethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate

C13H18O5 — CID 117388878

IUPACethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate
SMILESCCOC(=O)C(O)c1c(C)cc(OC)c(C)c1O
InChIInChI=1S/C13H18O5/c1-5-18-13(16)12(15)10-7(2)6-9(17-4)8(3)11(10)14/h6,12,14-15H,5H2,1-4H3
InChIKeyDRVHMSUEKCKJOT-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.61
Rot. Bonds4

About ethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate

ethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate (PubChem CID 117388878) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate
PubChem CID117388878
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate
SMILESCCOC(=O)C(O)c1c(C)cc(OC)c(C)c1O
InChIInChI=1S/C13H18O5/c1-5-18-13(16)12(15)10-7(2)6-9(17-4)8(3)11(10)14/h6,12,14-15H,5H2,1-4H3
InChIKeyDRVHMSUEKCKJOT-UHFFFAOYSA-N
XLogP1.61
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)propanoic acid
CID 117321884
ethyl 2-(5-bromo-4-methoxy-2-methylphenyl)-2-hydroxyacetate
CID 117487986
ethyl 2-(6-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetate
CID 117490283
ethyl 2-hydroxy-2-(1-hydroxy-4-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 117449891
ethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate
CID 117400438
ethyl 2-(3-bromo-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate
CID 117487979
ethyl 2-hydroxy-2-(2,3,6-trimethoxyphenyl)acetate
CID 117428823
ethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate
CID 117433354
ethyl 2-hydroxy-2-(4-hydroxy-2,5-dimethoxyphenyl)acetate
CID 117393736
ethyl 2-hydroxy-2-(1-hydroxy-3-methylnaphthalen-2-yl)acetate
CID 67126334
ethyl 2,3-dihydroxy-3-(4-methoxy-2,5-dimethylphenyl)propanoate
CID 171866438
ethyl 2-(2,6-difluoro-3-methoxyphenyl)-2-hydroxyacetate
CID 117367196

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate?
The IUPAC name of ethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate (CID 117388878) is ethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate?
The canonical SMILES for ethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate is CCOC(=O)C(O)c1c(C)cc(OC)c(C)c1O.
What is the InChIKey of ethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate?
The InChIKey is DRVHMSUEKCKJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-5-18-13(16)12(15)10-7(2)6-9(17-4)8(3)11(10)14/h6,12,14-15H,5H2,1-4H3.
What are the key properties of ethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate?
ethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate has a molecular weight of 254.28 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate is sourced from PubChem (CID 117388878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).