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

C24H26O12 — CID 162902064

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

3-[3,4-dimethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one (PubChem CID 162902064) has the molecular formula C24H26O12 and a molecular weight of 506.46 g/mol. Its IUPAC name is 3-[3,4-dimethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one.

Molecular Properties

• Compound Name: 3-[3,4-dimethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one
• PubChem CID: 162902064
• Molecular Formula: C24H26O12
• Molecular Weight: 506.46 g/mol
• Exact Mass: 506.14
• IUPAC Name: 3-[3,4-dimethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one
• SMILES: COc1cc(O)c2c(=O)c(-c3cc(OC)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c3)coc2c1
• InChI: InChI=1S/C24H26O12/c1-31-11-6-13(26)18-14(7-11)34-9-12(19(18)27)10-4-15(32-2)23(33-3)16(5-10)35-24-22(30)21(29)20(28)17(8-25)36-24/h4-7,9,17,20-22,24-26,28-30H,8H2,1-3H3/t17-,20-,21-,22-,24-/m1/s1
• InChIKey: MMPUBKJEHCUWON-PGDPNNLMSA-N
• XLogP: 0.37
• TPSA: 177.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 3-[3,4-dimethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one (CID 162902064) is 3-[3,4-dimethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one.

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

The canonical SMILES for 3-[3,4-dimethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one is COc1cc(O)c2c(=O)c(-c3cc(OC)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c3)coc2c1.

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

The InChIKey is MMPUBKJEHCUWON-PGDPNNLMSA-N. The full InChI is InChI=1S/C24H26O12/c1-31-11-6-13(26)18-14(7-11)34-9-12(19(18)27)10-4-15(32-2)23(33-3)16(5-10)35-24-22(30)21(29)20(28)17(8-25)36-24/h4-7,9,17,20-22,24-26,28-30H,8H2,1-3H3/t17-,20-,21-,22-,24-/m1/s1.

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

3-[3,4-dimethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one has a molecular weight of 506.46 g/mol, XLogP of 0.37, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,4-dimethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one is sourced from PubChem (CID 162902064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).