2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione

C37H38N2O6 — CID 6704723

About 2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione

2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 6704723) has the molecular formula C37H38N2O6 and a molecular weight of 606.72 g/mol. Its IUPAC name is 2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 6704723
• Molecular Formula: C37H38N2O6
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.27
• IUPAC Name: 2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• SMILES: C[C@H]1[C@@H](CN(C)[C@@H](C)[C@H](O)c2ccccc2)O[C@@H](c2ccc(N3C(=O)c4ccccc4C3=O)cc2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C37H38N2O6/c1-23-32(21-38(3)24(2)33(41)26-9-5-4-6-10-26)44-37(45-34(23)27-15-13-25(22-40)14-16-27)28-17-19-29(20-18-28)39-35(42)30-11-7-8-12-31(30)36(39)43/h4-20,23-24,32-34,37,40-41H,21-22H2,1-3H3/t23-,24-,32+,33-,34+,37+/m0/s1
• InChIKey: PZJQFSZVKATQIP-VBVBFREMSA-N
• XLogP: 5.82
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (CID 6704723) is 2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is C[C@H]1[C@@H](CN(C)[C@@H](C)[C@H](O)c2ccccc2)O[C@@H](c2ccc(N3C(=O)c4ccccc4C3=O)cc2)O[C@H]1c1ccc(CO)cc1.

What is the InChIKey of 2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The InChIKey is PZJQFSZVKATQIP-VBVBFREMSA-N. The full InChI is InChI=1S/C37H38N2O6/c1-23-32(21-38(3)24(2)33(41)26-9-5-4-6-10-26)44-37(45-34(23)27-15-13-25(22-40)14-16-27)28-17-19-29(20-18-28)39-35(42)30-11-7-8-12-31(30)36(39)43/h4-20,23-24,32-34,37,40-41H,21-22H2,1-3H3/t23-,24-,32+,33-,34+,37+/m0/s1.

What are the key properties of 2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 606.72 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 6704723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).