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

C21H20O10 — CID 162911312

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

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one (PubChem CID 162911312) has the molecular formula C21H20O10 and a molecular weight of 432.38 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
• PubChem CID: 162911312
• Molecular Formula: C21H20O10
• Molecular Weight: 432.38 g/mol
• Exact Mass: 432.11
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
• SMILES: C[C@H]1O[C@H](c2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C21H20O10/c1-7-17(26)19(28)20(29)21(30-7)16-12(25)6-14-15(18(16)27)11(24)5-13(31-14)8-2-3-9(22)10(23)4-8/h2-7,17,19-23,25-29H,1H3/t7-,17-,19+,20-,21-/m1/s1
• InChIKey: ROQHTXBYBLROKW-QHSIBSCBSA-N
• XLogP: 0.82
• TPSA: 181.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.38
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	7
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 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one (CID 162911312) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one.

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

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one is C[C@H]1O[C@H](c2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is ROQHTXBYBLROKW-QHSIBSCBSA-N. The full InChI is InChI=1S/C21H20O10/c1-7-17(26)19(28)20(29)21(30-7)16-12(25)6-14-15(18(16)27)11(24)5-13(31-14)8-2-3-9(22)10(23)4-8/h2-7,17,19-23,25-29H,1H3/t7-,17-,19+,20-,21-/m1/s1.

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

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one has a molecular weight of 432.38 g/mol, XLogP of 0.82, 2 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one is sourced from PubChem (CID 162911312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).