[(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate

C22H20O11 — CID 11503547

About [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate

[(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 11503547) has the molecular formula C22H20O11 and a molecular weight of 460.39 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
• PubChem CID: 11503547
• Molecular Formula: C22H20O11
• Molecular Weight: 460.39 g/mol
• Exact Mass: 460.10
• IUPAC Name: [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1CO
• InChI: InChI=1S/C22H20O11/c1-9(24)30-20-15(8-23)32-22(18(20)29)33-21-17(28)16-13(27)6-12(26)7-14(16)31-19(21)10-2-4-11(25)5-3-10/h2-7,15,18,20,22-23,25-27,29H,8H2,1H3/t15-,18+,20-,22-/m0/s1
• InChIKey: LAVPYPMOBSOJLD-OPMXSGTGSA-N
• XLogP: 0.97
• TPSA: 176.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.39
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate?

The IUPAC name of [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate (CID 11503547) is [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1CO.

What is the InChIKey of [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate?

The InChIKey is LAVPYPMOBSOJLD-OPMXSGTGSA-N. The full InChI is InChI=1S/C22H20O11/c1-9(24)30-20-15(8-23)32-22(18(20)29)33-21-17(28)16-13(27)6-12(26)7-14(16)31-19(21)10-2-4-11(25)5-3-10/h2-7,15,18,20,22-23,25-27,29H,8H2,1H3/t15-,18+,20-,22-/m0/s1.

What are the key properties of [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate?

[(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 460.39 g/mol, XLogP of 0.97, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 11503547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).