2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-methoxy-2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C28H19NO10 — CID 75356706

About 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-methoxy-2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-methoxy-2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 75356706) has the molecular formula C28H19NO10 and a molecular weight of 529.46 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-methoxy-2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-methoxy-2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 75356706
• Molecular Formula: C28H19NO10
• Molecular Weight: 529.46 g/mol
• Exact Mass: 529.10
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-methoxy-2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: COc1ccc2cc(C3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)c(=O)[nH]c2c1
• InChI: InChI=1S/C28H19NO10/c1-37-13-4-2-11-6-15(28(36)29-16(11)8-13)14-9-21(33)38-20-10-19(32)23-24(34)25(35)26(39-27(23)22(14)20)12-3-5-17(30)18(31)7-12/h2-8,10,14,30-32,35H,9H2,1H3,(H,29,36)
• InChIKey: RUZMTQRBARHHEU-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 179.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-methoxy-2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-methoxy-2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 75356706) is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-methoxy-2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-methoxy-2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-methoxy-2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is COc1ccc2cc(C3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)c(=O)[nH]c2c1.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-methoxy-2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The InChIKey is RUZMTQRBARHHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19NO10/c1-37-13-4-2-11-6-15(28(36)29-16(11)8-13)14-9-21(33)38-20-10-19(32)23-24(34)25(35)26(39-27(23)22(14)20)12-3-5-17(30)18(31)7-12/h2-8,10,14,30-32,35H,9H2,1H3,(H,29,36).

What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-methoxy-2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-methoxy-2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 529.46 g/mol, XLogP of 3.57, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-methoxy-2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 75356706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).