5-(4,5-dioxopentylcarbamoyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) 2-oxoacetate;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;oxaldehydic acid;dihydrate

C55H42N2O25 — CID 158491843

About 5-(4,5-dioxopentylcarbamoyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) 2-oxoacetate;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;oxaldehydic acid;dihydrate

5-(4,5-dioxopentylcarbamoyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) 2-oxoacetate;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;oxaldehydic acid;dihydrate (PubChem CID 158491843) has the molecular formula C55H42N2O25 and a molecular weight of 1130.93 g/mol. Its IUPAC name is 5-(4,5-dioxopentylcarbamoyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) 2-oxoacetate;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;oxaldehydic acid;dihydrate.

Molecular Properties

• Compound Name: 5-(4,5-dioxopentylcarbamoyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) 2-oxoacetate;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;oxaldehydic acid;dihydrate
• PubChem CID: 158491843
• Molecular Formula: C55H42N2O25
• Molecular Weight: 1130.93 g/mol
• Exact Mass: 1130.21
• IUPAC Name: 5-(4,5-dioxopentylcarbamoyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) 2-oxoacetate;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;oxaldehydic acid;dihydrate
• SMILES: O.O.O=C(O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.O=CC(=O)CCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.O=CC(=O)O.O=CC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C26H19NO8.C21H12O7.C6H5NO5.C2H2O3.2H2O/c28-13-17(31)2-1-9-27-25(32)14-3-6-18(21(10-14)26(33)34)24-19-7-4-15(29)11-22(19)35-23-12-16(30)5-8-20(23)24;22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)13-4-1-10(20(24)25)7-16(13)21(26)27;8-3-6(11)12-7-4(9)1-2-5(7)10;3-1-2(4)5;;/h3-8,10-13,29H,1-2,9H2,(H,27,32)(H,33,34);1-9,22H,(H,24,25)(H,26,27);3H,1-2H2;1H,(H,4,5);2*1H2
• InChIKey: SMWXMRZWTXOYTI-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 474.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.93
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dioxopentylcarbamoyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) 2-oxoacetate;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;oxaldehydic acid;dihydrate?

The IUPAC name of 5-(4,5-dioxopentylcarbamoyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) 2-oxoacetate;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;oxaldehydic acid;dihydrate (CID 158491843) is 5-(4,5-dioxopentylcarbamoyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) 2-oxoacetate;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;oxaldehydic acid;dihydrate.

What is the SMILES notation for 5-(4,5-dioxopentylcarbamoyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) 2-oxoacetate;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;oxaldehydic acid;dihydrate?

The canonical SMILES for 5-(4,5-dioxopentylcarbamoyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) 2-oxoacetate;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;oxaldehydic acid;dihydrate is O.O.O=C(O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.O=CC(=O)CCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.O=CC(=O)O.O=CC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of 5-(4,5-dioxopentylcarbamoyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) 2-oxoacetate;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;oxaldehydic acid;dihydrate?

The InChIKey is SMWXMRZWTXOYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO8.C21H12O7.C6H5NO5.C2H2O3.2H2O/c28-13-17(31)2-1-9-27-25(32)14-3-6-18(21(10-14)26(33)34)24-19-7-4-15(29)11-22(19)35-23-12-16(30)5-8-20(23)24;22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)13-4-1-10(20(24)25)7-16(13)21(26)27;8-3-6(11)12-7-4(9)1-2-5(7)10;3-1-2(4)5;;/h3-8,10-13,29H,1-2,9H2,(H,27,32)(H,33,34);1-9,22H,(H,24,25)(H,26,27);3H,1-2H2;1H,(H,4,5);2*1H2.

What are the key properties of 5-(4,5-dioxopentylcarbamoyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) 2-oxoacetate;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;oxaldehydic acid;dihydrate?

5-(4,5-dioxopentylcarbamoyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) 2-oxoacetate;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;oxaldehydic acid;dihydrate has a molecular weight of 1130.93 g/mol, XLogP of 3.33, 14 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,5-dioxopentylcarbamoyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) 2-oxoacetate;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;oxaldehydic acid;dihydrate is sourced from PubChem (CID 158491843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).