2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydroinden-1-one;phosphoric acid

C21H19O10P — CID 175355293

About 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydroinden-1-one;phosphoric acid

2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydroinden-1-one;phosphoric acid (PubChem CID 175355293) has the molecular formula C21H19O10P and a molecular weight of 462.35 g/mol. Its IUPAC name is 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydroinden-1-one;phosphoric acid.

Molecular Properties

• Compound Name: 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydroinden-1-one;phosphoric acid
• PubChem CID: 175355293
• Molecular Formula: C21H19O10P
• Molecular Weight: 462.35 g/mol
• Exact Mass: 462.07
• IUPAC Name: 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydroinden-1-one;phosphoric acid
• SMILES: O=C1c2cc(O)cc(O)c2C(c2ccc(O)cc2)C1c1cc(O)cc(O)c1.O=P(O)(O)O
• InChI: InChI=1S/C21H16O6.H3O4P/c22-12-3-1-10(2-4-12)18-19(11-5-13(23)7-14(24)6-11)21(27)16-8-15(25)9-17(26)20(16)18;1-5(2,3)4/h1-9,18-19,22-26H;(H3,1,2,3,4)
• InChIKey: ZJGNSKDRWJAANA-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 195.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.35
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydroinden-1-one;phosphoric acid?

The IUPAC name of 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydroinden-1-one;phosphoric acid (CID 175355293) is 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydroinden-1-one;phosphoric acid.

What is the SMILES notation for 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydroinden-1-one;phosphoric acid?

The canonical SMILES for 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydroinden-1-one;phosphoric acid is O=C1c2cc(O)cc(O)c2C(c2ccc(O)cc2)C1c1cc(O)cc(O)c1.O=P(O)(O)O.

What is the InChIKey of 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydroinden-1-one;phosphoric acid?

The InChIKey is ZJGNSKDRWJAANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O6.H3O4P/c22-12-3-1-10(2-4-12)18-19(11-5-13(23)7-14(24)6-11)21(27)16-8-15(25)9-17(26)20(16)18;1-5(2,3)4/h1-9,18-19,22-26H;(H3,1,2,3,4).

What are the key properties of 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydroinden-1-one;phosphoric acid?

2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydroinden-1-one;phosphoric acid has a molecular weight of 462.35 g/mol, XLogP of 2.40, 2 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydroinden-1-one;phosphoric acid is sourced from PubChem (CID 175355293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).