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

C21H20O13 — CID 74978496

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

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 74978496) has the molecular formula C21H20O13 and a molecular weight of 480.38 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• PubChem CID: 74978496
• Molecular Formula: C21H20O13
• Molecular Weight: 480.38 g/mol
• Exact Mass: 480.09
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(OC3OC(CO)C(O)C(O)C3O)c(O)c12
• InChI: InChI=1S/C21H20O13/c22-5-11-13(26)16(29)18(31)21(33-11)34-20-9(25)4-10-12(15(20)28)14(27)17(30)19(32-10)6-1-2-7(23)8(24)3-6/h1-4,11,13,16,18,21-26,28-31H,5H2
• InChIKey: OKJRTFAIFAZTSU-UHFFFAOYSA-N
• XLogP: -0.83
• TPSA: 230.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	480.38
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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)-3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 74978496) is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

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

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(OC3OC(CO)C(O)C(O)C3O)c(O)c12.

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

The InChIKey is OKJRTFAIFAZTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O13/c22-5-11-13(26)16(29)18(31)21(33-11)34-20-9(25)4-10-12(15(20)28)14(27)17(30)19(32-10)6-1-2-7(23)8(24)3-6/h1-4,11,13,16,18,21-26,28-31H,5H2.

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

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 480.38 g/mol, XLogP of -0.83, 4 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 74978496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).