3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

C23H26O11 — CID 163077044

About 3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (PubChem CID 163077044) has the molecular formula C23H26O11 and a molecular weight of 478.45 g/mol. Its IUPAC name is 3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
• PubChem CID: 163077044
• Molecular Formula: C23H26O11
• Molecular Weight: 478.45 g/mol
• Exact Mass: 478.15
• IUPAC Name: 3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
• SMILES: COc1ccc(C2Oc3cc(OC)cc(OC4OC(CO)C(O)C(O)C4O)c3C(=O)C2O)cc1
• InChI: InChI=1S/C23H26O11/c1-30-11-5-3-10(4-6-11)22-20(28)18(26)16-13(32-22)7-12(31-2)8-14(16)33-23-21(29)19(27)17(25)15(9-24)34-23/h3-8,15,17,19-25,27-29H,9H2,1-2H3
• InChIKey: JWSNZXGGQXPALL-UHFFFAOYSA-N
• XLogP: -0.44
• TPSA: 164.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.45
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (CID 163077044) is 3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one.

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

The canonical SMILES for 3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one is COc1ccc(C2Oc3cc(OC)cc(OC4OC(CO)C(O)C(O)C4O)c3C(=O)C2O)cc1.

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

The InChIKey is JWSNZXGGQXPALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O11/c1-30-11-5-3-10(4-6-11)22-20(28)18(26)16-13(32-22)7-12(31-2)8-14(16)33-23-21(29)19(27)17(25)15(9-24)34-23/h3-8,15,17,19-25,27-29H,9H2,1-2H3.

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

3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one has a molecular weight of 478.45 g/mol, XLogP of -0.44, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163077044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).