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

C25H28O13 — CID 102442732

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

5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 102442732) has the molecular formula C25H28O13 and a molecular weight of 536.49 g/mol. Its IUPAC name is 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one
• PubChem CID: 102442732
• Molecular Formula: C25H28O13
• Molecular Weight: 536.49 g/mol
• Exact Mass: 536.15
• IUPAC Name: 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one
• SMILES: COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc(OC)c1OC
• InChI: InChI=1S/C25H28O13/c1-32-13-5-10(6-14(33-2)23(13)34-3)11-9-36-12-7-15(24(35-4)20(29)17(12)18(11)27)37-25-22(31)21(30)19(28)16(8-26)38-25/h5-7,9,16,19,21-22,25-26,28-31H,8H2,1-4H3/t16-,19-,21+,22-,25-/m1/s1
• InChIKey: XNLQXDUYCJUCEO-YZWUXRCDSA-N
• XLogP: 0.38
• TPSA: 186.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.49
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one (CID 102442732) is 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one.

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

The canonical SMILES for 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one is COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc(OC)c1OC.

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

The InChIKey is XNLQXDUYCJUCEO-YZWUXRCDSA-N. The full InChI is InChI=1S/C25H28O13/c1-32-13-5-10(6-14(33-2)23(13)34-3)11-9-36-12-7-15(24(35-4)20(29)17(12)18(11)27)37-25-22(31)21(30)19(28)16(8-26)38-25/h5-7,9,16,19,21-22,25-26,28-31H,8H2,1-4H3/t16-,19-,21+,22-,25-/m1/s1.

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

5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 536.49 g/mol, XLogP of 0.38, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 102442732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).