2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,6-trihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxychromen-4-one

C25H26O16 — CID 162857192

About 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,6-trihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxychromen-4-one

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,6-trihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxychromen-4-one (PubChem CID 162857192) has the molecular formula C25H26O16 and a molecular weight of 582.47 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,6-trihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,6-trihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxychromen-4-one
• PubChem CID: 162857192
• Molecular Formula: C25H26O16
• Molecular Weight: 582.47 g/mol
• Exact Mass: 582.12
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,6-trihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxychromen-4-one
• SMILES: O=c1c(OC2OC(O)C(OC3OCC(O)C(O)C3O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
• InChI: InChI=1S/C25H26O16/c26-8-4-11(29)14-13(5-8)38-20(7-1-2-9(27)10(28)3-7)21(16(14)32)39-25-19(35)17(33)22(23(36)41-25)40-24-18(34)15(31)12(30)6-37-24/h1-5,12,15,17-19,22-31,33-36H,6H2
• InChIKey: OMMQWNOUUITFLJ-UHFFFAOYSA-N
• XLogP: -2.12
• TPSA: 269.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.47
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,6-trihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxychromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,6-trihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxychromen-4-one (CID 162857192) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,6-trihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,6-trihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxychromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,6-trihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxychromen-4-one is O=c1c(OC2OC(O)C(OC3OCC(O)C(O)C3O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,6-trihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxychromen-4-one?

The InChIKey is OMMQWNOUUITFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O16/c26-8-4-11(29)14-13(5-8)38-20(7-1-2-9(27)10(28)3-7)21(16(14)32)39-25-19(35)17(33)22(23(36)41-25)40-24-18(34)15(31)12(30)6-37-24/h1-5,12,15,17-19,22-31,33-36H,6H2.

What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,6-trihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxychromen-4-one?

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,6-trihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxychromen-4-one has a molecular weight of 582.47 g/mol, XLogP of -2.12, 5 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,6-trihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162857192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).