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

C36H36N2O6 — CID 6701929

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

2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 6701929) has the molecular formula C36H36N2O6 and a molecular weight of 592.69 g/mol. Its IUPAC name is 2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 6701929
• Molecular Formula: C36H36N2O6
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.26
• IUPAC Name: 2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• SMILES: C[C@H]([C@@H](O)c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(N3C(=O)c4ccccc4C3=O)c2)O1
• InChI: InChI=1S/C36H36N2O6/c1-23(33(40)26-9-4-3-5-10-26)37(2)21-29-20-32(25-17-15-24(22-39)16-18-25)44-36(43-29)27-11-8-12-28(19-27)38-34(41)30-13-6-7-14-31(30)35(38)42/h3-19,23,29,32-33,36,39-40H,20-22H2,1-2H3/t23-,29-,32+,33-,36+/m1/s1
• InChIKey: VYMYXMUMKZAGOC-LGNUJBGLSA-N
• XLogP: 5.58
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	5.58
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-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (CID 6701929) is 2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is C[C@H]([C@@H](O)c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(N3C(=O)c4ccccc4C3=O)c2)O1.

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

The InChIKey is VYMYXMUMKZAGOC-LGNUJBGLSA-N. The full InChI is InChI=1S/C36H36N2O6/c1-23(33(40)26-9-4-3-5-10-26)37(2)21-29-20-32(25-17-15-24(22-39)16-18-25)44-36(43-29)27-11-8-12-28(19-27)38-34(41)30-13-6-7-14-31(30)35(38)42/h3-19,23,29,32-33,36,39-40H,20-22H2,1-2H3/t23-,29-,32+,33-,36+/m1/s1.

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

2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 592.69 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 6701929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).