3-(3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

C21H20O10 — CID 123924627

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

3-(3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (PubChem CID 123924627) has the molecular formula C21H20O10 and a molecular weight of 432.38 g/mol. Its IUPAC name is 3-(3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 3-(3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• PubChem CID: 123924627
• Molecular Formula: C21H20O10
• Molecular Weight: 432.38 g/mol
• Exact Mass: 432.11
• IUPAC Name: 3-(3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• SMILES: CC1CC(O)C(O)C(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O1
• InChI: InChI=1S/C21H20O10/c1-8-4-14(26)17(27)21(29-8)31-20-18(28)16-13(25)6-10(22)7-15(16)30-19(20)9-2-3-11(23)12(24)5-9/h2-3,5-8,14,17,21-27H,4H2,1H3
• InChIKey: RTFMBAINBOZUQG-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 170.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.38
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-(3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

The IUPAC name of 3-(3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (CID 123924627) is 3-(3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

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

The canonical SMILES for 3-(3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is CC1CC(O)C(O)C(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O1.

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

The InChIKey is RTFMBAINBOZUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O10/c1-8-4-14(26)17(27)21(29-8)31-20-18(28)16-13(25)6-10(22)7-15(16)30-19(20)9-2-3-11(23)12(24)5-9/h2-3,5-8,14,17,21-27H,4H2,1H3.

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

3-(3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one has a molecular weight of 432.38 g/mol, XLogP of 1.52, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 123924627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).