10-(2,4-dihydroxyphenyl)-8-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol

C31H28O11 — CID 3485811

About 10-(2,4-dihydroxyphenyl)-8-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol

10-(2,4-dihydroxyphenyl)-8-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol (PubChem CID 3485811) has the molecular formula C31H28O11 and a molecular weight of 576.55 g/mol. Its IUPAC name is 10-(2,4-dihydroxyphenyl)-8-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol.

Molecular Properties

• Compound Name: 10-(2,4-dihydroxyphenyl)-8-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol
• PubChem CID: 3485811
• Molecular Formula: C31H28O11
• Molecular Weight: 576.55 g/mol
• Exact Mass: 576.16
• IUPAC Name: 10-(2,4-dihydroxyphenyl)-8-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol
• SMILES: COc1ccc(C2Oc3c(c(O)cc4c3C(c3ccc(O)cc3O)C(O)C(c3ccc(O)c(O)c3)O4)CC2O)cc1O
• InChI: InChI=1S/C31H28O11/c1-40-24-7-3-13(9-22(24)37)29-23(38)11-17-20(35)12-25-27(31(17)42-29)26(16-5-4-15(32)10-19(16)34)28(39)30(41-25)14-2-6-18(33)21(36)8-14/h2-10,12,23,26,28-30,32-39H,11H2,1H3
• InChIKey: SZFJUXKCFZRGQY-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 189.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(2,4-dihydroxyphenyl)-8-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol?

The IUPAC name of 10-(2,4-dihydroxyphenyl)-8-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol (CID 3485811) is 10-(2,4-dihydroxyphenyl)-8-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol.

What is the SMILES notation for 10-(2,4-dihydroxyphenyl)-8-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol?

The canonical SMILES for 10-(2,4-dihydroxyphenyl)-8-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol is COc1ccc(C2Oc3c(c(O)cc4c3C(c3ccc(O)cc3O)C(O)C(c3ccc(O)c(O)c3)O4)CC2O)cc1O.

What is the InChIKey of 10-(2,4-dihydroxyphenyl)-8-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol?

The InChIKey is SZFJUXKCFZRGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O11/c1-40-24-7-3-13(9-22(24)37)29-23(38)11-17-20(35)12-25-27(31(17)42-29)26(16-5-4-15(32)10-19(16)34)28(39)30(41-25)14-2-6-18(33)21(36)8-14/h2-10,12,23,26,28-30,32-39H,11H2,1H3.

What are the key properties of 10-(2,4-dihydroxyphenyl)-8-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol?

10-(2,4-dihydroxyphenyl)-8-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol has a molecular weight of 576.55 g/mol, XLogP of 3.59, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2,4-dihydroxyphenyl)-8-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol is sourced from PubChem (CID 3485811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).