2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxychromen-4-one

C21H20O12 — CID 162820703

About 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxychromen-4-one

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxychromen-4-one (PubChem CID 162820703) has the molecular formula C21H20O12 and a molecular weight of 464.38 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxychromen-4-one
• PubChem CID: 162820703
• Molecular Formula: C21H20O12
• Molecular Weight: 464.38 g/mol
• Exact Mass: 464.10
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxychromen-4-one
• SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OOC3OC(CO)C(O)C(O)C3O)cc(O)c12
• InChI: InChI=1S/C21H20O12/c22-7-16-18(27)19(28)20(29)21(31-16)33-32-9-4-12(25)17-13(26)6-14(30-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2
• InChIKey: YZDNFZZDMRGBRJ-UHFFFAOYSA-N
• XLogP: -0.31
• TPSA: 199.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	464.38
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxychromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxychromen-4-one (CID 162820703) is 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxychromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxychromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxychromen-4-one is O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OOC3OC(CO)C(O)C(O)C3O)cc(O)c12.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxychromen-4-one?

The InChIKey is YZDNFZZDMRGBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O12/c22-7-16-18(27)19(28)20(29)21(31-16)33-32-9-4-12(25)17-13(26)6-14(30-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2.

What are the key properties of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxychromen-4-one?

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxychromen-4-one has a molecular weight of 464.38 g/mol, XLogP of -0.31, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxychromen-4-one is sourced from PubChem (CID 162820703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).