1,5,7,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid

C16H10O8 — CID 163001708

IUPAC1,5,7,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
SMILESCc1cc2c(c(O)c1C(=O)O)C(=O)c1c(O)c(O)cc(O)c1C2=O
InChIInChI=1S/C16H10O8/c1-4-2-5-9(14(21)8(4)16(23)24)15(22)11-10(12(5)19)6(17)3-7(18)13(11)20/h2-3,17-18,20-21H,1H3,(H,23,24)
InChIKeyBWVZPSTWZJLIIF-UHFFFAOYSA-N
MW330.25 g/mol
LogP1.29
Rot. Bonds1

About 1,5,7,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid

1,5,7,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 163001708) has the molecular formula C16H10O8 and a molecular weight of 330.25 g/mol. Its IUPAC name is 1,5,7,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name1,5,7,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID163001708
Molecular FormulaC16H10O8
Molecular Weight330.25 g/mol
Exact Mass330.04
IUPAC Name1,5,7,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
SMILESCc1cc2c(c(O)c1C(=O)O)C(=O)c1c(O)c(O)cc(O)c1C2=O
InChIInChI=1S/C16H10O8/c1-4-2-5-9(14(21)8(4)16(23)24)15(22)11-10(12(5)19)6(17)3-7(18)13(11)20/h2-3,17-18,20-21H,1H3,(H,23,24)
InChIKeyBWVZPSTWZJLIIF-UHFFFAOYSA-N
XLogP1.29
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
CID 162872579
3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid
CID 155094595
methyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
CID 11279370
1-acetyl-2,4,5,7,8-pentahydroxyanthracene-9,10-dione
CID 91594004
1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione
CID 25112177
10-ethyl-1,5,6,9,14-pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
CID 50925548
2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid
CID 68853397
1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 10151
1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione
CID 87387452
1,4,5-trihydroxy-2-methyl-8-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
CID 5491374
8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 5458849
2,3,5,8-tetrahydroxy-6-methylnaphthalene-1,4-dione
CID 135483447

Frequently Asked Questions

What is the IUPAC name of 1,5,7,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 1,5,7,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid (CID 163001708) is 1,5,7,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 1,5,7,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 1,5,7,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid is Cc1cc2c(c(O)c1C(=O)O)C(=O)c1c(O)c(O)cc(O)c1C2=O.
What is the InChIKey of 1,5,7,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is BWVZPSTWZJLIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O8/c1-4-2-5-9(14(21)8(4)16(23)24)15(22)11-10(12(5)19)6(17)3-7(18)13(11)20/h2-3,17-18,20-21H,1H3,(H,23,24).
What are the key properties of 1,5,7,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid?
1,5,7,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 330.25 g/mol, XLogP of 1.29, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,7,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 163001708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).