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

C24H26O12 — CID 163047085

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

5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 163047085) has the molecular formula C24H26O12 and a molecular weight of 506.46 g/mol. Its IUPAC name is 5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• PubChem CID: 163047085
• Molecular Formula: C24H26O12
• Molecular Weight: 506.46 g/mol
• Exact Mass: 506.14
• IUPAC Name: 5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• SMILES: COc1cc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc(OC)c1OC
• InChI: InChI=1S/C24H26O12/c1-31-16-4-10(5-17(32-2)23(16)33-3)14-8-13(27)19-12(26)6-11(7-15(19)35-14)34-24-22(30)21(29)20(28)18(9-25)36-24/h4-8,18,20-22,24-26,28-30H,9H2,1-3H3/t18-,20-,21+,22-,24+/m1/s1
• InChIKey: WUGQOOGVLXPINR-YVTYUBGGSA-N
• XLogP: 0.37
• TPSA: 177.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

The IUPAC name of 5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one (CID 163047085) is 5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

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

The canonical SMILES for 5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is COc1cc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc(OC)c1OC.

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

The InChIKey is WUGQOOGVLXPINR-YVTYUBGGSA-N. The full InChI is InChI=1S/C24H26O12/c1-31-16-4-10(5-17(32-2)23(16)33-3)14-8-13(27)19-12(26)6-11(7-15(19)35-14)34-24-22(30)21(29)20(28)18(9-25)36-24/h4-8,18,20-22,24-26,28-30H,9H2,1-3H3/t18-,20-,21+,22-,24+/m1/s1.

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

5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 506.46 g/mol, XLogP of 0.37, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 163047085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).