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

C21H20O11 — CID 162983395

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

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2R,3R,4R,5R,6R)-3,5,6-trihydroxy-4-methyloxan-2-yl]oxychromen-4-one (PubChem CID 162983395) has the molecular formula C21H20O11 and a molecular weight of 448.38 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2R,3R,4R,5R,6R)-3,5,6-trihydroxy-4-methyloxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2R,3R,4R,5R,6R)-3,5,6-trihydroxy-4-methyloxan-2-yl]oxychromen-4-one
• PubChem CID: 162983395
• Molecular Formula: C21H20O11
• Molecular Weight: 448.38 g/mol
• Exact Mass: 448.10
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2R,3R,4R,5R,6R)-3,5,6-trihydroxy-4-methyloxan-2-yl]oxychromen-4-one
• SMILES: C[C@@H]1[C@@H](O)[C@H](O)O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@@H]1O
• InChI: InChI=1S/C21H20O11/c1-7-15(25)20(29)32-21(16(7)26)30-9-5-12(24)14-13(6-9)31-19(18(28)17(14)27)8-2-3-10(22)11(23)4-8/h2-7,15-16,20-26,28-29H,1H3/t7-,15-,16-,20-,21-/m1/s1
• InChIKey: KWYHWBQEIQXCFS-QFMNYRLKSA-N
• XLogP: 0.69
• 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	0.69
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-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2R,3R,4R,5R,6R)-3,5,6-trihydroxy-4-methyloxan-2-yl]oxychromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2R,3R,4R,5R,6R)-3,5,6-trihydroxy-4-methyloxan-2-yl]oxychromen-4-one (CID 162983395) is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2R,3R,4R,5R,6R)-3,5,6-trihydroxy-4-methyloxan-2-yl]oxychromen-4-one.

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

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2R,3R,4R,5R,6R)-3,5,6-trihydroxy-4-methyloxan-2-yl]oxychromen-4-one is C[C@@H]1[C@@H](O)[C@H](O)O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@@H]1O.

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

The InChIKey is KWYHWBQEIQXCFS-QFMNYRLKSA-N. The full InChI is InChI=1S/C21H20O11/c1-7-15(25)20(29)32-21(16(7)26)30-9-5-12(24)14-13(6-9)31-19(18(28)17(14)27)8-2-3-10(22)11(23)4-8/h2-7,15-16,20-26,28-29H,1H3/t7-,15-,16-,20-,21-/m1/s1.

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

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2R,3R,4R,5R,6R)-3,5,6-trihydroxy-4-methyloxan-2-yl]oxychromen-4-one has a molecular weight of 448.38 g/mol, XLogP of 0.69, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2R,3R,4R,5R,6R)-3,5,6-trihydroxy-4-methyloxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162983395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).