5-hydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

C20H18O11 — CID 122211341

About 5-hydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

5-hydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (PubChem CID 122211341) has the molecular formula C20H18O11 and a molecular weight of 434.35 g/mol. Its IUPAC name is 5-hydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 5-hydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
• PubChem CID: 122211341
• Molecular Formula: C20H18O11
• Molecular Weight: 434.35 g/mol
• Exact Mass: 434.08
• IUPAC Name: 5-hydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
• SMILES: O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
• InChI: InChI=1S/C20H18O11/c21-9-3-8(30-20-19(28)18(27)13(25)6-29-20)4-15-16(9)10(22)5-14(31-15)7-1-11(23)17(26)12(24)2-7/h1-5,13,18-21,23-28H,6H2/t13-,18+,19-,20+/m1/s1
• InChIKey: UCIKQXYVPGFPOJ-RHMWYWNKSA-N
• XLogP: 0.10
• TPSA: 190.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	434.35
LogP ≤ 5	0.10
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 5-hydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

The IUPAC name of 5-hydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (CID 122211341) is 5-hydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one.

What is the SMILES notation for 5-hydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

The canonical SMILES for 5-hydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one is O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12.

What is the InChIKey of 5-hydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

The InChIKey is UCIKQXYVPGFPOJ-RHMWYWNKSA-N. The full InChI is InChI=1S/C20H18O11/c21-9-3-8(30-20-19(28)18(27)13(25)6-29-20)4-15-16(9)10(22)5-14(31-15)7-1-11(23)17(26)12(24)2-7/h1-5,13,18-21,23-28H,6H2/t13-,18+,19-,20+/m1/s1.

What are the key properties of 5-hydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

5-hydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one has a molecular weight of 434.35 g/mol, XLogP of 0.10, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one is sourced from PubChem (CID 122211341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).