5-hydroxy-7-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

C22H22O11 — CID 162946578

About 5-hydroxy-7-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

5-hydroxy-7-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (PubChem CID 162946578) has the molecular formula C22H22O11 and a molecular weight of 462.41 g/mol. Its IUPAC name is 5-hydroxy-7-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 5-hydroxy-7-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
• PubChem CID: 162946578
• Molecular Formula: C22H22O11
• Molecular Weight: 462.41 g/mol
• Exact Mass: 462.12
• IUPAC Name: 5-hydroxy-7-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
• SMILES: Cc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3cc(O)c(O)c(O)c3)oc2c1
• InChI: InChI=1S/C22H22O11/c1-7-3-10(23)14-13(4-7)32-20(9-5-11(24)16(27)12(25)6-9)21(17(14)28)33-22-19(30)18(29)15(26)8(2)31-22/h3-6,8,15,18-19,22-27,29-30H,1-2H3/t8-,15-,18+,19+,22-/m0/s1
• InChIKey: OZUVELYEDFNKKM-NVBLFDHSSA-N
• XLogP: 0.80
• TPSA: 190.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	462.41
LogP ≤ 5	0.80
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-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

The IUPAC name of 5-hydroxy-7-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (CID 162946578) is 5-hydroxy-7-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one.

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

The canonical SMILES for 5-hydroxy-7-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one is Cc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3cc(O)c(O)c(O)c3)oc2c1.

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

The InChIKey is OZUVELYEDFNKKM-NVBLFDHSSA-N. The full InChI is InChI=1S/C22H22O11/c1-7-3-10(23)14-13(4-7)32-20(9-5-11(24)16(27)12(25)6-9)21(17(14)28)33-22-19(30)18(29)15(26)8(2)31-22/h3-6,8,15,18-19,22-27,29-30H,1-2H3/t8-,15-,18+,19+,22-/m0/s1.

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

5-hydroxy-7-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one has a molecular weight of 462.41 g/mol, XLogP of 0.80, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-7-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one is sourced from PubChem (CID 162946578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).