2,3-dihydroxy-4,5-dimethoxy-6-methylbenzoic acid

C10H12O6 — CID 87859670

IUPAC2,3-dihydroxy-4,5-dimethoxy-6-methylbenzoic acid
SMILESCOc1c(C)c(C(=O)O)c(O)c(O)c1OC
InChIInChI=1S/C10H12O6/c1-4-5(10(13)14)6(11)7(12)9(16-3)8(4)15-2/h11-12H,1-3H3,(H,13,14)
InChIKeyKEKDSUKUEDDTHT-UHFFFAOYSA-N
MW228.20 g/mol
LogP1.12
Rot. Bonds3

About 2,3-dihydroxy-4,5-dimethoxy-6-methylbenzoic acid

2,3-dihydroxy-4,5-dimethoxy-6-methylbenzoic acid (PubChem CID 87859670) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 2,3-dihydroxy-4,5-dimethoxy-6-methylbenzoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-4,5-dimethoxy-6-methylbenzoic acid
PubChem CID87859670
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name2,3-dihydroxy-4,5-dimethoxy-6-methylbenzoic acid
SMILESCOc1c(C)c(C(=O)O)c(O)c(O)c1OC
InChIInChI=1S/C10H12O6/c1-4-5(10(13)14)6(11)7(12)9(16-3)8(4)15-2/h11-12H,1-3H3,(H,13,14)
InChIKeyKEKDSUKUEDDTHT-UHFFFAOYSA-N
XLogP1.12
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid
CID 146683483
4,6-dihydroxy-2,5-dimethylbenzene-1,3-dicarboxylic acid
CID 90345911
2,3,4,5,6-pentamethoxybenzoic acid
CID 623385
3,5-dichloro-2,6-dimethoxy-4-methylbenzoic acid
CID 13202156
2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid
CID 23284714
2,4,6-trimethoxybenzene-1,3,5-triol
CID 102382483
3,6-dihydroxy-2-methoxybenzoic acid
CID 15647609
2-hydroxy-4-methoxy-5,6-dimethyl-3-[(E)-3-methylpent-2-enyl]benzoic acid
CID 142147533
2-methoxy-4,6-dimethylbenzene-1,3,5-triol
CID 86718657
4-[4-[5-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-2,4-dihydroxy-3,6-dimethylphenoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
CID 101495309
2,5-dimethoxy-3,6-dimethylbenzoic acid
CID 23538696
6-chloro-3-hydroxy-2-methoxybenzoic acid
CID 117291132

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4,5-dimethoxy-6-methylbenzoic acid?
The IUPAC name of 2,3-dihydroxy-4,5-dimethoxy-6-methylbenzoic acid (CID 87859670) is 2,3-dihydroxy-4,5-dimethoxy-6-methylbenzoic acid.
What is the SMILES notation for 2,3-dihydroxy-4,5-dimethoxy-6-methylbenzoic acid?
The canonical SMILES for 2,3-dihydroxy-4,5-dimethoxy-6-methylbenzoic acid is COc1c(C)c(C(=O)O)c(O)c(O)c1OC.
What is the InChIKey of 2,3-dihydroxy-4,5-dimethoxy-6-methylbenzoic acid?
The InChIKey is KEKDSUKUEDDTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-4-5(10(13)14)6(11)7(12)9(16-3)8(4)15-2/h11-12H,1-3H3,(H,13,14).
What are the key properties of 2,3-dihydroxy-4,5-dimethoxy-6-methylbenzoic acid?
2,3-dihydroxy-4,5-dimethoxy-6-methylbenzoic acid has a molecular weight of 228.20 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4,5-dimethoxy-6-methylbenzoic acid is sourced from PubChem (CID 87859670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).