methyl 2-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate

C19H20O10S — CID 156581974

IUPACmethyl 2-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate
SMILESCOC(=O)c1cc(OS(=O)(=O)O)cc(OC)c1C(=O)c1c(OC)cc(C)cc1OC
InChIInChI=1S/C19H20O10S/c1-10-6-13(25-2)17(14(7-10)26-3)18(20)16-12(19(21)28-5)8-11(9-15(16)27-4)29-30(22,23)24/h6-9H,1-5H3,(H,22,23,24)
InChIKeyDAOCGGYTJPNNGC-UHFFFAOYSA-N
MW440.43 g/mol
LogP2.22
Rot. Bonds8

About methyl 2-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate

methyl 2-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate (PubChem CID 156581974) has the molecular formula C19H20O10S and a molecular weight of 440.43 g/mol. Its IUPAC name is methyl 2-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate.

Molecular Properties

Compound Namemethyl 2-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate
PubChem CID156581974
Molecular FormulaC19H20O10S
Molecular Weight440.43 g/mol
Exact Mass440.08
IUPAC Namemethyl 2-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate
SMILESCOC(=O)c1cc(OS(=O)(=O)O)cc(OC)c1C(=O)c1c(OC)cc(C)cc1OC
InChIInChI=1S/C19H20O10S/c1-10-6-13(25-2)17(14(7-10)26-3)18(20)16-12(19(21)28-5)8-11(9-15(16)27-4)29-30(22,23)24/h6-9H,1-5H3,(H,22,23,24)
InChIKeyDAOCGGYTJPNNGC-UHFFFAOYSA-N
XLogP2.22
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate
CID 100640923
methyl 5-(4-bromobenzoyl)oxy-2-(2,6-dihydroxy-4-methylbenzoyl)-3-methoxybenzoate
CID 10673393
methyl 3,5-dimethoxy-2-propanoylbenzoate
CID 6710788
methyl 2-(2-cyano-6-methoxybenzoyl)-3,5-dimethoxybenzoate
CID 10760652
methyl 2-iodo-3-methoxy-5-methylbenzoate
CID 14138386
methyl 2-bromo-6-methoxy-4-methylbenzoate
CID 131571663
methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate
CID 139683769
methyl 2-hydroxy-4-sulfooxybenzoate
CID 102439908
bis(2,4-dimethoxy-6-methylphenyl)methanone
CID 54389353
dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate
CID 11499546
methyl 2-(4-hydroxy-2-oxo-6-prop-1-enylpyran-3-carbonyl)-3,5-dimethoxybenzoate
CID 163169474
methyl 2-[4-hydroxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-carbonyl]-3,5-dimethoxybenzoate
CID 136843847

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate?
The IUPAC name of methyl 2-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate (CID 156581974) is methyl 2-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate.
What is the SMILES notation for methyl 2-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate?
The canonical SMILES for methyl 2-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate is COC(=O)c1cc(OS(=O)(=O)O)cc(OC)c1C(=O)c1c(OC)cc(C)cc1OC.
What is the InChIKey of methyl 2-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate?
The InChIKey is DAOCGGYTJPNNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O10S/c1-10-6-13(25-2)17(14(7-10)26-3)18(20)16-12(19(21)28-5)8-11(9-15(16)27-4)29-30(22,23)24/h6-9H,1-5H3,(H,22,23,24).
What are the key properties of methyl 2-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate?
methyl 2-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate has a molecular weight of 440.43 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate is sourced from PubChem (CID 156581974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).