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

C38H40N2O6 — CID 6690980

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

2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 6690980) has the molecular formula C38H40N2O6 and a molecular weight of 620.75 g/mol. Its IUPAC name is 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 6690980
• Molecular Formula: C38H40N2O6
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.29
• IUPAC Name: 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
• SMILES: C[C@@H]1[C@H](CN(C)[C@@H](C)[C@H](O)c2ccccc2)O[C@H](c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C38H40N2O6/c1-24-33(22-39(3)25(2)34(42)28-9-5-4-6-10-28)45-38(46-35(24)29-17-15-27(23-41)16-18-29)30-19-13-26(14-20-30)21-40-36(43)31-11-7-8-12-32(31)37(40)44/h4-20,24-25,33-35,38,41-42H,21-23H2,1-3H3/t24-,25+,33+,34+,35+,38+/m1/s1
• InChIKey: PDTWKBUQPXQARH-HIWQDRLRSA-N
• XLogP: 5.82
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
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-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione (CID 6690980) is 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione is C[C@@H]1[C@H](CN(C)[C@@H](C)[C@H](O)c2ccccc2)O[C@H](c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)O[C@@H]1c1ccc(CO)cc1.

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

The InChIKey is PDTWKBUQPXQARH-HIWQDRLRSA-N. The full InChI is InChI=1S/C38H40N2O6/c1-24-33(22-39(3)25(2)34(42)28-9-5-4-6-10-28)45-38(46-35(24)29-17-15-27(23-41)16-18-29)30-19-13-26(14-20-30)21-40-36(43)31-11-7-8-12-32(31)37(40)44/h4-20,24-25,33-35,38,41-42H,21-23H2,1-3H3/t24-,25+,33+,34+,35+,38+/m1/s1.

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

2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 620.75 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 6690980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).