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

C17H16O7 — CID 16681742

IUPACmethyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O
InChIInChI=1S/C17H16O7/c1-8-4-11(18)15(12(19)5-8)16(21)14-10(17(22)24-3)6-9(23-2)7-13(14)20/h4-7,18-20H,1-3H3
InChIKeyXKIBNYJGNBTYMP-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.14
Rot. Bonds4

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

methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate (PubChem CID 16681742) has the molecular formula C17H16O7 and a molecular weight of 332.31 g/mol. Its IUPAC name is methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate
PubChem CID16681742
Molecular FormulaC17H16O7
Molecular Weight332.31 g/mol
Exact Mass332.09
IUPAC Namemethyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O
InChIInChI=1S/C17H16O7/c1-8-4-11(18)15(12(19)5-8)16(21)14-10(17(22)24-3)6-9(23-2)7-13(14)20/h4-7,18-20H,1-3H3
InChIKeyXKIBNYJGNBTYMP-UHFFFAOYSA-N
XLogP2.14
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate?
The IUPAC name of methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate (CID 16681742) is methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate.
What is the SMILES notation for methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate?
The canonical SMILES for methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate is COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O.
What is the InChIKey of methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate?
The InChIKey is XKIBNYJGNBTYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O7/c1-8-4-11(18)15(12(19)5-8)16(21)14-10(17(22)24-3)6-9(23-2)7-13(14)20/h4-7,18-20H,1-3H3.
What are the key properties of methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate?
methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate has a molecular weight of 332.31 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 16681742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).