5,6-dihydroxy-1,2-dihydrocyclobuta[a]naphthalene-3,4-dicarboxylic acid

C14H10O6 — CID 70211962

IUPAC5,6-dihydroxy-1,2-dihydrocyclobuta[a]naphthalene-3,4-dicarboxylic acid
SMILESO=C(O)c1c2c(c3ccc(O)c(O)c3c1C(=O)O)CC2
InChIInChI=1S/C14H10O6/c15-8-4-3-6-5-1-2-7(5)10(13(17)18)11(14(19)20)9(6)12(8)16/h3-4,15-16H,1-2H2,(H,17,18)(H,19,20)
InChIKeyBMWKICBRPULUDO-UHFFFAOYSA-N
MW274.23 g/mol
LogP1.75
Rot. Bonds2

About 5,6-dihydroxy-1,2-dihydrocyclobuta[a]naphthalene-3,4-dicarboxylic acid

5,6-dihydroxy-1,2-dihydrocyclobuta[a]naphthalene-3,4-dicarboxylic acid (PubChem CID 70211962) has the molecular formula C14H10O6 and a molecular weight of 274.23 g/mol. Its IUPAC name is 5,6-dihydroxy-1,2-dihydrocyclobuta[a]naphthalene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name5,6-dihydroxy-1,2-dihydrocyclobuta[a]naphthalene-3,4-dicarboxylic acid
PubChem CID70211962
Molecular FormulaC14H10O6
Molecular Weight274.23 g/mol
Exact Mass274.05
IUPAC Name5,6-dihydroxy-1,2-dihydrocyclobuta[a]naphthalene-3,4-dicarboxylic acid
SMILESO=C(O)c1c2c(c3ccc(O)c(O)c3c1C(=O)O)CC2
InChIInChI=1S/C14H10O6/c15-8-4-3-6-5-1-2-7(5)10(13(17)18)11(14(19)20)9(6)12(8)16/h3-4,15-16H,1-2H2,(H,17,18)(H,19,20)
InChIKeyBMWKICBRPULUDO-UHFFFAOYSA-N
XLogP1.75
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7,8-dihydroxy-4-sulfonaphthalene-1,2,3-tricarboxylic acid
CID 139792832
2-(2-carboxyphenyl)benzoic acid;1,2-dihydrocyclobuta[a]naphthalene-3,4-dicarboxylic acid
CID 69439189
2-hydroxynaphthalene-1,6-dicarboxylic acid;dihydrochloride
CID 68837450
2,5-dihydroxynaphthalene-1,6-dicarboxylic acid
CID 53421925
3,4-dihydroxyphthalic acid;nickel
CID 156700318
5-hydroxy-2,3-dihydro-1H-indole-4-carboxylic acid
CID 84656778
2,6-dihydroxynaphthalene-1-carboxylic acid
CID 10149075
3,6-dihydroxy-2-methoxybenzoic acid
CID 15647609
2,6-dihydroxybenzoic acid;hydrate
CID 169225453
1,2-dihydroacenaphthylene-3,6-dicarboxylic acid
CID 21412270
3-(4-carboxyphenyl)-2,6-dihydroxybenzoic acid
CID 175459073
4-hydroxy-1-oxo-2,3-dihydroindene-5-carboxylic acid
CID 55297492

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-1,2-dihydrocyclobuta[a]naphthalene-3,4-dicarboxylic acid?
The IUPAC name of 5,6-dihydroxy-1,2-dihydrocyclobuta[a]naphthalene-3,4-dicarboxylic acid (CID 70211962) is 5,6-dihydroxy-1,2-dihydrocyclobuta[a]naphthalene-3,4-dicarboxylic acid.
What is the SMILES notation for 5,6-dihydroxy-1,2-dihydrocyclobuta[a]naphthalene-3,4-dicarboxylic acid?
The canonical SMILES for 5,6-dihydroxy-1,2-dihydrocyclobuta[a]naphthalene-3,4-dicarboxylic acid is O=C(O)c1c2c(c3ccc(O)c(O)c3c1C(=O)O)CC2.
What is the InChIKey of 5,6-dihydroxy-1,2-dihydrocyclobuta[a]naphthalene-3,4-dicarboxylic acid?
The InChIKey is BMWKICBRPULUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O6/c15-8-4-3-6-5-1-2-7(5)10(13(17)18)11(14(19)20)9(6)12(8)16/h3-4,15-16H,1-2H2,(H,17,18)(H,19,20).
What are the key properties of 5,6-dihydroxy-1,2-dihydrocyclobuta[a]naphthalene-3,4-dicarboxylic acid?
5,6-dihydroxy-1,2-dihydrocyclobuta[a]naphthalene-3,4-dicarboxylic acid has a molecular weight of 274.23 g/mol, XLogP of 1.75, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-1,2-dihydrocyclobuta[a]naphthalene-3,4-dicarboxylic acid is sourced from PubChem (CID 70211962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).