1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid

C19H16O7 — CID 11394165

IUPAC1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
SMILESCOc1cc(OC)c2c(c1)C(=O)c1cc(C)c(C(=O)O)c(OC)c1C2=O
InChIInChI=1S/C19H16O7/c1-8-5-10-15(18(26-4)13(8)19(22)23)17(21)14-11(16(10)20)6-9(24-2)7-12(14)25-3/h5-7H,1-4H3,(H,22,23)
InChIKeyODQSZBNLUJJKIK-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.49
Rot. Bonds4

About 1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid

1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 11394165) has the molecular formula C19H16O7 and a molecular weight of 356.33 g/mol. Its IUPAC name is 1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID11394165
Molecular FormulaC19H16O7
Molecular Weight356.33 g/mol
Exact Mass356.09
IUPAC Name1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
SMILESCOc1cc(OC)c2c(c1)C(=O)c1cc(C)c(C(=O)O)c(OC)c1C2=O
InChIInChI=1S/C19H16O7/c1-8-5-10-15(18(26-4)13(8)19(22)23)17(21)14-11(16(10)20)6-9(24-2)7-12(14)25-3/h5-7H,1-4H3,(H,22,23)
InChIKeyODQSZBNLUJJKIK-UHFFFAOYSA-N
XLogP2.49
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

methyl 1,7,9,11-tetramethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 11005618
1,3,8-trimethoxy-6-methylanthracene-9,10-dione
CID 7330510
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 14563125
3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 174622145
bis(2,4-dimethoxy-6-methylphenyl)methanone
CID 54389353
benzhydryl (2R)-2-[(1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoate
CID 10532704
3-(4-diazo-3-oxobutyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 85421526
2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione
CID 101063620
2-hydroxy-1,3,7-trimethoxy-6-methylanthracene-9,10-dione
CID 163080913
2,8-dihydroxy-1,7-dimethoxy-3-methylanthracene-9,10-dione
CID 122196300
3-ethyl-2,4-dimethoxy-6-methylbenzoic acid
CID 86188717

Frequently Asked Questions

What is the IUPAC name of 1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid (CID 11394165) is 1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid is COc1cc(OC)c2c(c1)C(=O)c1cc(C)c(C(=O)O)c(OC)c1C2=O.
What is the InChIKey of 1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is ODQSZBNLUJJKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O7/c1-8-5-10-15(18(26-4)13(8)19(22)23)17(21)14-11(16(10)20)6-9(24-2)7-12(14)25-3/h5-7H,1-4H3,(H,22,23).
What are the key properties of 1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid?
1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 356.33 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 11394165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).