3,9-dihydroxy-1-methyl-8,10-dioxo-6,7-dihydroanthracene-2-carboxylic acid

C16H12O6 — CID 166704127

IUPAC3,9-dihydroxy-1-methyl-8,10-dioxo-6,7-dihydroanthracene-2-carboxylic acid
SMILESCc1c(C(=O)O)c(O)cc2c1C(O)=C1C(=O)CCC=C1C2=O
InChIInChI=1S/C16H12O6/c1-6-11-8(5-10(18)12(6)16(21)22)14(19)7-3-2-4-9(17)13(7)15(11)20/h3,5,18,20H,2,4H2,1H3,(H,21,22)
InChIKeyDTUXQTORIBUBNF-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.15
Rot. Bonds1

About 3,9-dihydroxy-1-methyl-8,10-dioxo-6,7-dihydroanthracene-2-carboxylic acid

3,9-dihydroxy-1-methyl-8,10-dioxo-6,7-dihydroanthracene-2-carboxylic acid (PubChem CID 166704127) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 3,9-dihydroxy-1-methyl-8,10-dioxo-6,7-dihydroanthracene-2-carboxylic acid.

Molecular Properties

Compound Name3,9-dihydroxy-1-methyl-8,10-dioxo-6,7-dihydroanthracene-2-carboxylic acid
PubChem CID166704127
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name3,9-dihydroxy-1-methyl-8,10-dioxo-6,7-dihydroanthracene-2-carboxylic acid
SMILESCc1c(C(=O)O)c(O)cc2c1C(O)=C1C(=O)CCC=C1C2=O
InChIInChI=1S/C16H12O6/c1-6-11-8(5-10(18)12(6)16(21)22)14(19)7-3-2-4-9(17)13(7)15(11)20/h3,5,18,20H,2,4H2,1H3,(H,21,22)
InChIKeyDTUXQTORIBUBNF-UHFFFAOYSA-N
XLogP2.15
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4,6-dihydroxy-2,3-dimethylbenzoic acid
CID 71365885
(10S)-3,8,10-trihydroxy-1,10-dimethyl-9-oxoanthracene-2-carboxylic acid
CID 95790126
aluminum 6-carboxy-7-hydroxy-5-methyl-9,10-dioxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,2,4-triolate
CID 91886390
(1E,5E)-5-methyl-9-oxocyclonona-1,5-diene-1-carboxylic acid
CID 78426242
(10R)-3,8,10-trihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid
CID 102135524
ALUMINUM TRIS(3,5,6,8-TETRAHYDROXY-1-METHYL-9,10-DIOXO-7-((2R,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-9,10-DIHYDROANTHRACENE-2-CARBOXYLATE)
CID 126957938
methyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
CID 11279370
3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid
CID 155094595
3,6-dihydroxy-1,2,7,8-tetramethylanthracene-9,10-dione
CID 156580717
4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid
CID 82371828
1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
CID 162872579
5-oxocyclopentene-1-carboxylic acid
CID 19392068

Frequently Asked Questions

What is the IUPAC name of 3,9-dihydroxy-1-methyl-8,10-dioxo-6,7-dihydroanthracene-2-carboxylic acid?
The IUPAC name of 3,9-dihydroxy-1-methyl-8,10-dioxo-6,7-dihydroanthracene-2-carboxylic acid (CID 166704127) is 3,9-dihydroxy-1-methyl-8,10-dioxo-6,7-dihydroanthracene-2-carboxylic acid.
What is the SMILES notation for 3,9-dihydroxy-1-methyl-8,10-dioxo-6,7-dihydroanthracene-2-carboxylic acid?
The canonical SMILES for 3,9-dihydroxy-1-methyl-8,10-dioxo-6,7-dihydroanthracene-2-carboxylic acid is Cc1c(C(=O)O)c(O)cc2c1C(O)=C1C(=O)CCC=C1C2=O.
What is the InChIKey of 3,9-dihydroxy-1-methyl-8,10-dioxo-6,7-dihydroanthracene-2-carboxylic acid?
The InChIKey is DTUXQTORIBUBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6/c1-6-11-8(5-10(18)12(6)16(21)22)14(19)7-3-2-4-9(17)13(7)15(11)20/h3,5,18,20H,2,4H2,1H3,(H,21,22).
What are the key properties of 3,9-dihydroxy-1-methyl-8,10-dioxo-6,7-dihydroanthracene-2-carboxylic acid?
3,9-dihydroxy-1-methyl-8,10-dioxo-6,7-dihydroanthracene-2-carboxylic acid has a molecular weight of 300.27 g/mol, XLogP of 2.15, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dihydroxy-1-methyl-8,10-dioxo-6,7-dihydroanthracene-2-carboxylic acid is sourced from PubChem (CID 166704127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).