5,6-dihydroxy-2-phenyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C21H20O10 — CID 101243894

About 5,6-dihydroxy-2-phenyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

5,6-dihydroxy-2-phenyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 101243894) has the molecular formula C21H20O10 and a molecular weight of 432.38 g/mol. Its IUPAC name is 5,6-dihydroxy-2-phenyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 5,6-dihydroxy-2-phenyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• PubChem CID: 101243894
• Molecular Formula: C21H20O10
• Molecular Weight: 432.38 g/mol
• Exact Mass: 432.11
• IUPAC Name: 5,6-dihydroxy-2-phenyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES: O=c1c(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)oc2ccc(O)c(O)c12
• InChI: InChI=1S/C21H20O10/c22-8-12-15(25)17(27)18(28)21(30-12)31-20-16(26)13-11(7-6-10(23)14(13)24)29-19(20)9-4-2-1-3-5-9/h1-7,12,15,17-18,21-25,27-28H,8H2/t12-,15+,17+,18-,21-/m1/s1
• InChIKey: GRXQZDIINCSAHT-YUVUVMNHSA-N
• XLogP: 0.05
• TPSA: 170.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.38
LogP ≤ 5	0.05
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 5,6-dihydroxy-2-phenyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The IUPAC name of 5,6-dihydroxy-2-phenyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 101243894) is 5,6-dihydroxy-2-phenyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

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

The canonical SMILES for 5,6-dihydroxy-2-phenyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is O=c1c(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)oc2ccc(O)c(O)c12.

What is the InChIKey of 5,6-dihydroxy-2-phenyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The InChIKey is GRXQZDIINCSAHT-YUVUVMNHSA-N. The full InChI is InChI=1S/C21H20O10/c22-8-12-15(25)17(27)18(28)21(30-12)31-20-16(26)13-11(7-6-10(23)14(13)24)29-19(20)9-4-2-1-3-5-9/h1-7,12,15,17-18,21-25,27-28H,8H2/t12-,15+,17+,18-,21-/m1/s1.

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

5,6-dihydroxy-2-phenyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 432.38 g/mol, XLogP of 0.05, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dihydroxy-2-phenyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 101243894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).