2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C25H28O12 — CID 14234930

About 2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 14234930) has the molecular formula C25H28O12 and a molecular weight of 520.49 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• PubChem CID: 14234930
• Molecular Formula: C25H28O12
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.16
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES: COc1cc(OC)c2c(=O)c(OC3OC(CO)C(O)C(O)C3O)c(-c3ccc(OC)c(OC)c3)oc2c1
• InChI: InChI=1S/C25H28O12/c1-31-12-8-15(34-4)18-16(9-12)35-23(11-5-6-13(32-2)14(7-11)33-3)24(20(18)28)37-25-22(30)21(29)19(27)17(10-26)36-25/h5-9,17,19,21-22,25-27,29-30H,10H2,1-4H3
• InChIKey: LVEDADKAOUAIMA-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 166.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 14234930) is 2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is COc1cc(OC)c2c(=O)c(OC3OC(CO)C(O)C(O)C3O)c(-c3ccc(OC)c(OC)c3)oc2c1.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The InChIKey is LVEDADKAOUAIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O12/c1-31-12-8-15(34-4)18-16(9-12)35-23(11-5-6-13(32-2)14(7-11)33-3)24(20(18)28)37-25-22(30)21(29)19(27)17(10-26)36-25/h5-9,17,19,21-22,25-27,29-30H,10H2,1-4H3.

What are the key properties of 2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 520.49 g/mol, XLogP of 0.67, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 14234930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).