2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one

C21H20O11 — CID 163087420

About 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one

2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one (PubChem CID 163087420) has the molecular formula C21H20O11 and a molecular weight of 448.38 g/mol. Its IUPAC name is 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one.

Molecular Properties

• Compound Name: 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
• PubChem CID: 163087420
• Molecular Formula: C21H20O11
• Molecular Weight: 448.38 g/mol
• Exact Mass: 448.10
• IUPAC Name: 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
• SMILES: CC1OC(Oc2c(-c3cccc(O)c3O)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O
• InChI: InChI=1S/C21H20O11/c1-7-14(25)17(28)18(29)21(30-7)32-20-16(27)13-11(24)5-8(22)6-12(13)31-19(20)9-3-2-4-10(23)15(9)26/h2-7,14,17-18,21-26,28-29H,1H3
• InChIKey: PKFYAMPBXAONFG-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 190.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	448.38
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	7
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 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one?

The IUPAC name of 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one (CID 163087420) is 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one.

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

The canonical SMILES for 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one is CC1OC(Oc2c(-c3cccc(O)c3O)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O.

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

The InChIKey is PKFYAMPBXAONFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O11/c1-7-14(25)17(28)18(29)21(30-7)32-20-16(27)13-11(24)5-8(22)6-12(13)31-19(20)9-3-2-4-10(23)15(9)26/h2-7,14,17-18,21-26,28-29H,1H3.

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

2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one has a molecular weight of 448.38 g/mol, XLogP of 0.49, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one is sourced from PubChem (CID 163087420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).