methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate

C18H18O6 — CID 44552214

IUPACmethyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(O)c(-c2cc(C(=O)OC)cc(C)c2O)c1
InChIInChI=1S/C18H18O6/c1-9-5-11(17(21)23-3)7-13(15(9)19)14-8-12(18(22)24-4)6-10(2)16(14)20/h5-8,19-20H,1-4H3
InChIKeyAFPJSVKVWVYJSJ-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.95
Rot. Bonds3

About methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate

methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate (PubChem CID 44552214) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate
PubChem CID44552214
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Namemethyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(O)c(-c2cc(C(=O)OC)cc(C)c2O)c1
InChIInChI=1S/C18H18O6/c1-9-5-11(17(21)23-3)7-13(15(9)19)14-8-12(18(22)24-4)6-10(2)16(14)20/h5-8,19-20H,1-4H3
InChIKeyAFPJSVKVWVYJSJ-UHFFFAOYSA-N
XLogP2.95
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate
CID 144994456
[5-[5-[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate;[5-[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate;[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate;[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate;[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate;(2,3-dihydroxy-5-methoxycarbonylphenyl) 3,5-dihydroxy-4-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate
CID 160831420
[5-[5-[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate;[5-[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate;[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-3-hydroxy-2-methylphenyl] 3,4-dihydroxy-5-methylbenzoate;[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate;[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate;(2,3-dihydroxy-5-methoxycarbonylphenyl) 3,4,5-trihydroxybenzoate;methyl 3,4-dihydroxy-5-methylbenzoate
CID 163841413
methyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate
CID 130033605
methyl 4-formamido-3,5-dimethylbenzoate
CID 134546996
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate
CID 145414016

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate?
The IUPAC name of methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate (CID 44552214) is methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate.
What is the SMILES notation for methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate?
The canonical SMILES for methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate is COC(=O)c1cc(C)c(O)c(-c2cc(C(=O)OC)cc(C)c2O)c1.
What is the InChIKey of methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate?
The InChIKey is AFPJSVKVWVYJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-9-5-11(17(21)23-3)7-13(15(9)19)14-8-12(18(22)24-4)6-10(2)16(14)20/h5-8,19-20H,1-4H3.
What are the key properties of methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate?
methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate has a molecular weight of 330.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate is sourced from PubChem (CID 44552214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).