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

C18H18O10S — CID 100640923

IUPACmethyl 2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate
SMILESCOC(=O)c1cc(OS(=O)(=O)O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC
InChIInChI=1S/C18H18O10S/c1-9-5-12(19)16(13(6-9)25-2)17(20)15-11(18(21)27-4)7-10(8-14(15)26-3)28-29(22,23)24/h5-8,19H,1-4H3,(H,22,23,24)
InChIKeyAZPWNQCGEFYGNO-UHFFFAOYSA-N
MW426.40 g/mol
LogP1.92
Rot. Bonds7

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

methyl 2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate (PubChem CID 100640923) has the molecular formula C18H18O10S and a molecular weight of 426.40 g/mol. Its IUPAC name is methyl 2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate.

Molecular Properties

Compound Namemethyl 2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate
PubChem CID100640923
Molecular FormulaC18H18O10S
Molecular Weight426.40 g/mol
Exact Mass426.06
IUPAC Namemethyl 2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate
SMILESCOC(=O)c1cc(OS(=O)(=O)O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC
InChIInChI=1S/C18H18O10S/c1-9-5-12(19)16(13(6-9)25-2)17(20)15-11(18(21)27-4)7-10(8-14(15)26-3)28-29(22,23)24/h5-8,19H,1-4H3,(H,22,23,24)
InChIKeyAZPWNQCGEFYGNO-UHFFFAOYSA-N
XLogP1.92
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
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-(2,6-dimethoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate
CID 156581974
methyl 5-(4-bromobenzoyl)oxy-2-(2,6-dihydroxy-4-methylbenzoyl)-3-methoxybenzoate
CID 10673393
methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate
CID 139683769
propan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
CID 139683765
methyl 2-[4-hydroxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-carbonyl]-3,5-dimethoxybenzoate
CID 136843847
methyl 2-(4-hydroxy-2-oxo-6-prop-1-enylpyran-3-carbonyl)-3,5-dimethoxybenzoate
CID 163169474
methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-propoxybenzoate
CID 139683762
methyl 2-hydroxy-4-sulfooxybenzoate
CID 102439908
methyl 3-hydroxy-5-methoxy-4-sulfooxybenzoate
CID 71593489
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate?
The IUPAC name of methyl 2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate (CID 100640923) is methyl 2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate.
What is the SMILES notation for methyl 2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate?
The canonical SMILES for methyl 2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate is COC(=O)c1cc(OS(=O)(=O)O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC.
What is the InChIKey of methyl 2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate?
The InChIKey is AZPWNQCGEFYGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O10S/c1-9-5-12(19)16(13(6-9)25-2)17(20)15-11(18(21)27-4)7-10(8-14(15)26-3)28-29(22,23)24/h5-8,19H,1-4H3,(H,22,23,24).
What are the key properties of methyl 2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate?
methyl 2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate has a molecular weight of 426.40 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-5-sulfooxybenzoate is sourced from PubChem (CID 100640923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).