8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid

C16H12O6 — CID 45359350

IUPAC8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid
SMILESCOc1cc(C(=O)O)c2c(=O)c3c(O)cc(C)cc3oc2c1
InChIInChI=1S/C16H12O6/c1-7-3-10(17)14-11(4-7)22-12-6-8(21-2)5-9(16(19)20)13(12)15(14)18/h3-6,17H,1-2H3,(H,19,20)
InChIKeyCWCPZOCKIFSLSG-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.67
Rot. Bonds2

About 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid

8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid (PubChem CID 45359350) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid.

Molecular Properties

Compound Name8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid
PubChem CID45359350
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid
SMILESCOc1cc(C(=O)O)c2c(=O)c3c(O)cc(C)cc3oc2c1
InChIInChI=1S/C16H12O6/c1-7-3-10(17)14-11(4-7)22-12-6-8(21-2)5-9(16(19)20)13(12)15(14)18/h3-6,17H,1-2H3,(H,19,20)
InChIKeyCWCPZOCKIFSLSG-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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Related Compounds

methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate
CID 101122392
1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione
CID 139587486
4,5-dihydroxy-7-methoxychromen-2-one
CID 82371903
1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one
CID 5487631
[(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium
CID 102072650
5-hydroxy-3,7-dimethoxy-2-phenylchromen-4-one
CID 139068259
1,5-dihydroxy-3-methoxyxanthen-9-one
CID 5281651
2,3-bis(4-methoxy-3,5-dimethylphenyl)-6-methyl-1-benzofuran-4-carboxylic acid
CID 162514486
3-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-methyl-1-benzofuran-4-carboxylic acid
CID 162514477
3-ethyl-5-hydroxy-2,7-dimethylchromen-4-one
CID 91664847
anisole;3,5,7-trihydroxy-2-methylchromen-4-one
CID 162742274
1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one
CID 5316837

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid?
The IUPAC name of 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid (CID 45359350) is 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid.
What is the SMILES notation for 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid?
The canonical SMILES for 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid is COc1cc(C(=O)O)c2c(=O)c3c(O)cc(C)cc3oc2c1.
What is the InChIKey of 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid?
The InChIKey is CWCPZOCKIFSLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6/c1-7-3-10(17)14-11(4-7)22-12-6-8(21-2)5-9(16(19)20)13(12)15(14)18/h3-6,17H,1-2H3,(H,19,20).
What are the key properties of 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid?
8-hydroxy-3-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 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid is sourced from PubChem (CID 45359350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).