5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one

C21H20O13 — CID 163103687

About 5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one

5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one (PubChem CID 163103687) has the molecular formula C21H20O13 and a molecular weight of 480.38 g/mol. Its IUPAC name is 5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one
• PubChem CID: 163103687
• Molecular Formula: C21H20O13
• Molecular Weight: 480.38 g/mol
• Exact Mass: 480.09
• IUPAC Name: 5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one
• SMILES: O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2O)oc2cc(O)cc(O)c12
• InChI: InChI=1S/C21H20O13/c22-5-11-15(28)17(30)18(31)21(33-11)34-20-16(29)12-9(25)3-6(23)4-10(12)32-19(20)7-1-2-8(24)14(27)13(7)26/h1-4,11,15,17-18,21-28,30-31H,5H2/t11-,15-,17+,18-,21+/m1/s1
• InChIKey: CMTYUVVBICETNN-FBRKSVJRSA-N
• XLogP: -0.83
• TPSA: 230.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	480.38
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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 5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one?

The IUPAC name of 5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one (CID 163103687) is 5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one.

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

The canonical SMILES for 5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one is O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2O)oc2cc(O)cc(O)c12.

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

The InChIKey is CMTYUVVBICETNN-FBRKSVJRSA-N. The full InChI is InChI=1S/C21H20O13/c22-5-11-15(28)17(30)18(31)21(33-11)34-20-16(29)12-9(25)3-6(23)4-10(12)32-19(20)7-1-2-8(24)14(27)13(7)26/h1-4,11,15,17-18,21-28,30-31H,5H2/t11-,15-,17+,18-,21+/m1/s1.

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

5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one has a molecular weight of 480.38 g/mol, XLogP of -0.83, 4 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one is sourced from PubChem (CID 163103687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).