3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one

C23H29NO8 — CID 10813318

About 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one

3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one (PubChem CID 10813318) has the molecular formula C23H29NO8 and a molecular weight of 447.48 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
• PubChem CID: 10813318
• Molecular Formula: C23H29NO8
• Molecular Weight: 447.48 g/mol
• Exact Mass: 447.19
• IUPAC Name: 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
• SMILES: CN(C)c1ccc(CCC(=O)c2c(O)cccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C23H29NO8/c1-24(2)14-9-6-13(7-10-14)8-11-16(27)19-15(26)4-3-5-17(19)31-23-22(30)21(29)20(28)18(12-25)32-23/h3-7,9-10,18,20-23,25-26,28-30H,8,11-12H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1
• InChIKey: YICKXTHVMMYXDJ-DODNOZFWSA-N
• XLogP: 0.45
• TPSA: 139.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.48
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one?

The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one (CID 10813318) is 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one.

What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one?

The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one is CN(C)c1ccc(CCC(=O)c2c(O)cccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.

What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one?

The InChIKey is YICKXTHVMMYXDJ-DODNOZFWSA-N. The full InChI is InChI=1S/C23H29NO8/c1-24(2)14-9-6-13(7-10-14)8-11-16(27)19-15(26)4-3-5-17(19)31-23-22(30)21(29)20(28)18(12-25)32-23/h3-7,9-10,18,20-23,25-26,28-30H,8,11-12H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1.

What are the key properties of 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one?

3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one has a molecular weight of 447.48 g/mol, XLogP of 0.45, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one is sourced from PubChem (CID 10813318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).