2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid

C16H12O6 — CID 11438030

IUPAC2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid
SMILESCOc1cc(C)cc2oc3ccc(O)c(C(=O)O)c3c(=O)c12
InChIInChI=1S/C16H12O6/c1-7-5-10(21-2)13-11(6-7)22-9-4-3-8(17)12(16(19)20)14(9)15(13)18/h3-6,17H,1-2H3,(H,19,20)
InChIKeyBQOVQGSBHRLTFG-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.67
Rot. Bonds2

About 2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid

2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid (PubChem CID 11438030) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid
PubChem CID11438030
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid
SMILESCOc1cc(C)cc2oc3ccc(O)c(C(=O)O)c3c(=O)c12
InChIInChI=1S/C16H12O6/c1-7-5-10(21-2)13-11(6-7)22-9-4-3-8(17)12(16(19)20)14(9)15(13)18/h3-6,17H,1-2H3,(H,19,20)
InChIKeyBQOVQGSBHRLTFG-UHFFFAOYSA-N
XLogP2.67
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid?
The IUPAC name of 2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid (CID 11438030) is 2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid.
What is the SMILES notation for 2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid?
The canonical SMILES for 2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid is COc1cc(C)cc2oc3ccc(O)c(C(=O)O)c3c(=O)c12.
What is the InChIKey of 2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid?
The InChIKey is BQOVQGSBHRLTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6/c1-7-5-10(21-2)13-11(6-7)22-9-4-3-8(17)12(16(19)20)14(9)15(13)18/h3-6,17H,1-2H3,(H,19,20).
What are the key properties of 2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid?
2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid has a molecular weight of 300.27 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid is sourced from PubChem (CID 11438030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).