methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate

C18H18O8 — CID 139683769

IUPACmethyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate
SMILESCOC(=O)c1cc(O)c(OC)c(OC)c1C(=O)c1c(O)cc(C)cc1O
InChIInChI=1S/C18H18O8/c1-8-5-10(19)14(11(20)6-8)15(22)13-9(18(23)26-4)7-12(21)16(24-2)17(13)25-3/h5-7,19-21H,1-4H3
InChIKeyMDKDGBQGAYRDAT-UHFFFAOYSA-N
MW362.33 g/mol
LogP2.15
Rot. Bonds5

About methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate

methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate (PubChem CID 139683769) has the molecular formula C18H18O8 and a molecular weight of 362.33 g/mol. Its IUPAC name is methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate
PubChem CID139683769
Molecular FormulaC18H18O8
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Namemethyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate
SMILESCOC(=O)c1cc(O)c(OC)c(OC)c1C(=O)c1c(O)cc(C)cc1O
InChIInChI=1S/C18H18O8/c1-8-5-10(19)14(11(20)6-8)15(22)13-9(18(23)26-4)7-12(21)16(24-2)17(13)25-3/h5-7,19-21H,1-4H3
InChIKeyMDKDGBQGAYRDAT-UHFFFAOYSA-N
XLogP2.15
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate
CID 100640923
methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-propoxybenzoate
CID 139683762
methyl 5-(4-bromobenzoyl)oxy-2-(2,6-dihydroxy-4-methylbenzoyl)-3-methoxybenzoate
CID 10673393
methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499
methyl 2-bromo-3-hydroxy-5-methylbenzoate
CID 86112744
propan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
CID 139683765
dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate
CID 11499546
methyl 2-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate
CID 156581974
methyl 4-hydroxy-1-methylnaphthalene-2-carboxylate
CID 20579934
methyl 3-ethyl-2-methoxy-5-methylbenzoate
CID 20687255
methyl 2-[chloro(difluoro)methyl]-6-hydroxy-4-methylbenzoate
CID 102451422
trimethyl 2-methoxy-4-methylbenzene-1,3,5-tricarboxylate
CID 173058524

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate?
The IUPAC name of methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate (CID 139683769) is methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate.
What is the SMILES notation for methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate?
The canonical SMILES for methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate is COC(=O)c1cc(O)c(OC)c(OC)c1C(=O)c1c(O)cc(C)cc1O.
What is the InChIKey of methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate?
The InChIKey is MDKDGBQGAYRDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O8/c1-8-5-10(19)14(11(20)6-8)15(22)13-9(18(23)26-4)7-12(21)16(24-2)17(13)25-3/h5-7,19-21H,1-4H3.
What are the key properties of methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate?
methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate has a molecular weight of 362.33 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate is sourced from PubChem (CID 139683769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).