6-(dihydroxyamino)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate

C22H20NO12- — CID 163126364

About 6-(dihydroxyamino)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate

6-(dihydroxyamino)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate (PubChem CID 163126364) has the molecular formula C22H20NO12- and a molecular weight of 490.40 g/mol. Its IUPAC name is 6-(dihydroxyamino)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: 6-(dihydroxyamino)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
• PubChem CID: 163126364
• Molecular Formula: C22H20NO12-
• Molecular Weight: 490.40 g/mol
• Exact Mass: 490.10
• IUPAC Name: 6-(dihydroxyamino)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
• SMILES: O=C([O-])c1cc2c(c3c1c(N(O)O)cc1ccc(OC4OC(CO)C(O)C(O)C4O)cc13)OCO2
• InChI: InChI=1S/C22H21NO12/c24-6-14-17(25)18(26)19(27)22(35-14)34-9-2-1-8-3-12(23(30)31)15-11(21(28)29)5-13-20(33-7-32-13)16(15)10(8)4-9/h1-5,14,17-19,22,24-27,30-31H,6-7H2,(H,28,29)/p-1
• InChIKey: NHLMPQGXHFQYFQ-UHFFFAOYSA-M
• XLogP: -1.15
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	490.40
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(dihydroxyamino)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate?

The IUPAC name of 6-(dihydroxyamino)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate (CID 163126364) is 6-(dihydroxyamino)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate.

What is the SMILES notation for 6-(dihydroxyamino)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate?

The canonical SMILES for 6-(dihydroxyamino)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate is O=C([O-])c1cc2c(c3c1c(N(O)O)cc1ccc(OC4OC(CO)C(O)C(O)C4O)cc13)OCO2.

What is the InChIKey of 6-(dihydroxyamino)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate?

The InChIKey is NHLMPQGXHFQYFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21NO12/c24-6-14-17(25)18(26)19(27)22(35-14)34-9-2-1-8-3-12(23(30)31)15-11(21(28)29)5-13-20(33-7-32-13)16(15)10(8)4-9/h1-5,14,17-19,22,24-27,30-31H,6-7H2,(H,28,29)/p-1.

What are the key properties of 6-(dihydroxyamino)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate?

6-(dihydroxyamino)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate has a molecular weight of 490.40 g/mol, XLogP of -1.15, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dihydroxyamino)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate is sourced from PubChem (CID 163126364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).