2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C26H30O13 — CID 53230977

About 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 53230977) has the molecular formula C26H30O13 and a molecular weight of 550.51 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• PubChem CID: 53230977
• Molecular Formula: C26H30O13
• Molecular Weight: 550.51 g/mol
• Exact Mass: 550.17
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES: COc1ccc(-c2oc3c(OC)c(OC)cc(OC)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC
• InChI: InChI=1S/C26H30O13/c1-32-12-7-6-11(8-13(12)33-2)22-25(39-26-21(31)20(30)18(28)16(10-27)37-26)19(29)17-14(34-3)9-15(35-4)23(36-5)24(17)38-22/h6-9,16,18,20-21,26-28,30-31H,10H2,1-5H3/t16-,18-,20+,21-,26+/m1/s1
• InChIKey: OKRKUEHVNKANNX-FHIRDOFZSA-N
• XLogP: 0.68
• TPSA: 175.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 53230977) is 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is COc1ccc(-c2oc3c(OC)c(OC)cc(OC)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The InChIKey is OKRKUEHVNKANNX-FHIRDOFZSA-N. The full InChI is InChI=1S/C26H30O13/c1-32-12-7-6-11(8-13(12)33-2)22-25(39-26-21(31)20(30)18(28)16(10-27)37-26)19(29)17-14(34-3)9-15(35-4)23(36-5)24(17)38-22/h6-9,16,18,20-21,26-28,30-31H,10H2,1-5H3/t16-,18-,20+,21-,26+/m1/s1.

What are the key properties of 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 550.51 g/mol, XLogP of 0.68, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 53230977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).