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

C22H20O12 — CID 102047222

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

[(2R,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 102047222) has the molecular formula C22H20O12 and a molecular weight of 476.39 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
• PubChem CID: 102047222
• Molecular Formula: C22H20O12
• Molecular Weight: 476.39 g/mol
• Exact Mass: 476.10
• IUPAC Name: [(2R,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C22H20O12/c1-8(24)31-21-17(29)15(7-23)33-22(21)34-20-18(30)16-13(28)5-10(25)6-14(16)32-19(20)9-2-3-11(26)12(27)4-9/h2-6,15,17,21-23,25-29H,7H2,1H3/t15-,17-,21+,22-/m1/s1
• InChIKey: AYRFSQCHVFOISZ-NUUNWFIMSA-N
• XLogP: 0.67
• TPSA: 196.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	476.39
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of [(2R,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate (CID 102047222) is [(2R,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate.

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

The canonical SMILES for [(2R,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@H]1O.

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

The InChIKey is AYRFSQCHVFOISZ-NUUNWFIMSA-N. The full InChI is InChI=1S/C22H20O12/c1-8(24)31-21-17(29)15(7-23)33-22(21)34-20-18(30)16-13(28)5-10(25)6-14(16)32-19(20)9-2-3-11(26)12(27)4-9/h2-6,15,17,21-23,25-29H,7H2,1H3/t15-,17-,21+,22-/m1/s1.

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

[(2R,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 476.39 g/mol, XLogP of 0.67, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 102047222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).