2-[2,4-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-3,6,7-trimethoxychromen-4-one

C26H30O14 — CID 90657927

About 2-[2,4-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-3,6,7-trimethoxychromen-4-one

2-[2,4-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-3,6,7-trimethoxychromen-4-one (PubChem CID 90657927) has the molecular formula C26H30O14 and a molecular weight of 566.51 g/mol. Its IUPAC name is 2-[2,4-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-3,6,7-trimethoxychromen-4-one.

Molecular Properties

• Compound Name: 2-[2,4-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-3,6,7-trimethoxychromen-4-one
• PubChem CID: 90657927
• Molecular Formula: C26H30O14
• Molecular Weight: 566.51 g/mol
• Exact Mass: 566.16
• IUPAC Name: 2-[2,4-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-3,6,7-trimethoxychromen-4-one
• SMILES: COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)c(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C26H30O14/c1-33-11-7-6-10(21(35-3)24(11)40-26-20(32)19(31)16(28)14(9-27)39-26)22-25(37-5)18(30)15-12(38-22)8-13(34-2)23(36-4)17(15)29/h6-8,14,16,19-20,26-29,31-32H,9H2,1-5H3/t14-,16-,19+,20-,26+/m1/s1
• InChIKey: WMFKOOZSWDLSGH-SMEJDQOCSA-N
• XLogP: 0.39
• TPSA: 195.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 2-[2,4-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-3,6,7-trimethoxychromen-4-one (CID 90657927) is 2-[2,4-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-3,6,7-trimethoxychromen-4-one.

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

The canonical SMILES for 2-[2,4-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-3,6,7-trimethoxychromen-4-one is COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)c(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is WMFKOOZSWDLSGH-SMEJDQOCSA-N. The full InChI is InChI=1S/C26H30O14/c1-33-11-7-6-10(21(35-3)24(11)40-26-20(32)19(31)16(28)14(9-27)39-26)22-25(37-5)18(30)15-12(38-22)8-13(34-2)23(36-4)17(15)29/h6-8,14,16,19-20,26-29,31-32H,9H2,1-5H3/t14-,16-,19+,20-,26+/m1/s1.

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

2-[2,4-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-3,6,7-trimethoxychromen-4-one has a molecular weight of 566.51 g/mol, XLogP of 0.39, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-3,6,7-trimethoxychromen-4-one is sourced from PubChem (CID 90657927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).