1-O-methyl 2-O-propan-2-yl 3-hydroxy-6-(2-hydroxy-5-methylbenzoyl)benzene-1,2-dicarboxylate

C20H20O7 — CID 56648942

IUPAC1-O-methyl 2-O-propan-2-yl 3-hydroxy-6-(2-hydroxy-5-methylbenzoyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)c2cc(C)ccc2O)ccc(O)c1C(=O)OC(C)C
InChIInChI=1S/C20H20O7/c1-10(2)27-20(25)17-15(22)8-6-12(16(17)19(24)26-4)18(23)13-9-11(3)5-7-14(13)21/h5-10,21-22H,1-4H3
InChIKeySKDJFRSEUDBUOZ-UHFFFAOYSA-N
MW372.37 g/mol
LogP2.99
Rot. Bonds5

About 1-O-methyl 2-O-propan-2-yl 3-hydroxy-6-(2-hydroxy-5-methylbenzoyl)benzene-1,2-dicarboxylate

1-O-methyl 2-O-propan-2-yl 3-hydroxy-6-(2-hydroxy-5-methylbenzoyl)benzene-1,2-dicarboxylate (PubChem CID 56648942) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is 1-O-methyl 2-O-propan-2-yl 3-hydroxy-6-(2-hydroxy-5-methylbenzoyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-propan-2-yl 3-hydroxy-6-(2-hydroxy-5-methylbenzoyl)benzene-1,2-dicarboxylate
PubChem CID56648942
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name1-O-methyl 2-O-propan-2-yl 3-hydroxy-6-(2-hydroxy-5-methylbenzoyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)c2cc(C)ccc2O)ccc(O)c1C(=O)OC(C)C
InChIInChI=1S/C20H20O7/c1-10(2)27-20(25)17-15(22)8-6-12(16(17)19(24)26-4)18(23)13-9-11(3)5-7-14(13)21/h5-10,21-22H,1-4H3
InChIKeySKDJFRSEUDBUOZ-UHFFFAOYSA-N
XLogP2.99
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-O-methyl 2-O-propan-2-yl 3-hydroxy-6-(2-hydroxy-5-methylbenzoyl)benzene-1,2-dicarboxylate with MolForge

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Related Compounds

methyl 4-(2-hydroxy-5-methylbenzoyl)-1H-pyrrole-2-carboxylate
CID 23735292
dimethyl 3-hydroxy-6-methylbenzene-1,2-dicarboxylate
CID 14671429
propan-2-yl 2-ethyl-4-methylbenzoate
CID 143066074
propan-2-yl 2-hydroxy-5-methoxybenzoate
CID 60731005
propan-2-yl 2-hydroxy-5-(2-hydroxybenzoyl)benzoate
CID 12008335
1-(2-hydroxy-5-methylphenyl)-2-(methylamino)ethanone
CID 82600157
propan-2-yl 5-(5-ethyl-2-hydroxybenzoyl)-2-hydroxybenzoate
CID 139223343
2-hydroxy-5-methyl-N-(3-methylbutan-2-yl)benzamide
CID 43084907
propan-2-yl 2-hydroxy-5-propan-2-yloxybenzoate
CID 82553050
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958783
methyl 2-[(2-hydroxy-5-methylbenzoyl)amino]-3-methylbutanoate
CID 43386291
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958751

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-propan-2-yl 3-hydroxy-6-(2-hydroxy-5-methylbenzoyl)benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-propan-2-yl 3-hydroxy-6-(2-hydroxy-5-methylbenzoyl)benzene-1,2-dicarboxylate (CID 56648942) is 1-O-methyl 2-O-propan-2-yl 3-hydroxy-6-(2-hydroxy-5-methylbenzoyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-propan-2-yl 3-hydroxy-6-(2-hydroxy-5-methylbenzoyl)benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-propan-2-yl 3-hydroxy-6-(2-hydroxy-5-methylbenzoyl)benzene-1,2-dicarboxylate is COC(=O)c1c(C(=O)c2cc(C)ccc2O)ccc(O)c1C(=O)OC(C)C.
What is the InChIKey of 1-O-methyl 2-O-propan-2-yl 3-hydroxy-6-(2-hydroxy-5-methylbenzoyl)benzene-1,2-dicarboxylate?
The InChIKey is SKDJFRSEUDBUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7/c1-10(2)27-20(25)17-15(22)8-6-12(16(17)19(24)26-4)18(23)13-9-11(3)5-7-14(13)21/h5-10,21-22H,1-4H3.
What are the key properties of 1-O-methyl 2-O-propan-2-yl 3-hydroxy-6-(2-hydroxy-5-methylbenzoyl)benzene-1,2-dicarboxylate?
1-O-methyl 2-O-propan-2-yl 3-hydroxy-6-(2-hydroxy-5-methylbenzoyl)benzene-1,2-dicarboxylate has a molecular weight of 372.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-propan-2-yl 3-hydroxy-6-(2-hydroxy-5-methylbenzoyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 56648942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).