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

C21H20O12 — CID 163027427

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

3,6,7-trihydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 163027427) has the molecular formula C21H20O12 and a molecular weight of 464.38 g/mol. Its IUPAC name is 3,6,7-trihydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 3,6,7-trihydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• PubChem CID: 163027427
• Molecular Formula: C21H20O12
• Molecular Weight: 464.38 g/mol
• Exact Mass: 464.10
• IUPAC Name: 3,6,7-trihydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES: O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)c(O)c(OC3OC(CO)C(O)C(O)C3O)c12
• InChI: InChI=1S/C21H20O12/c22-6-11-14(26)16(28)18(30)21(32-11)33-20-12-10(5-9(24)13(20)25)31-19(17(29)15(12)27)7-1-3-8(23)4-2-7/h1-5,11,14,16,18,21-26,28-30H,6H2
• InChIKey: YSGHEYKKLJHHNU-UHFFFAOYSA-N
• XLogP: -0.54
• TPSA: 210.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	464.38
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 3,6,7-trihydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 163027427) is 3,6,7-trihydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

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

The canonical SMILES for 3,6,7-trihydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)c(O)c(OC3OC(CO)C(O)C(O)C3O)c12.

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

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

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

3,6,7-trihydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 464.38 g/mol, XLogP of -0.54, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6,7-trihydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 163027427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).