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

C32H34N2O6 — CID 6707540

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

2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 6707540) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is 2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 6707540
• Molecular Formula: C32H34N2O6
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.24
• IUPAC Name: 2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• SMILES: COC[C@@H]1CCCN1C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(N3C(=O)c4ccccc4C3=O)cc2)O1
• InChI: InChI=1S/C32H34N2O6/c1-38-20-25-5-4-16-33(25)18-26-17-29(22-10-8-21(19-35)9-11-22)40-32(39-26)23-12-14-24(15-13-23)34-30(36)27-6-2-3-7-28(27)31(34)37/h2-3,6-15,25-26,29,32,35H,4-5,16-20H2,1H3/t25-,26+,29-,32-/m0/s1
• InChIKey: MTPFCIKMZUSXFR-DSAOOHFSSA-N
• XLogP: 4.64
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
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,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (CID 6707540) is 2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is COC[C@@H]1CCCN1C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(N3C(=O)c4ccccc4C3=O)cc2)O1.

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

The InChIKey is MTPFCIKMZUSXFR-DSAOOHFSSA-N. The full InChI is InChI=1S/C32H34N2O6/c1-38-20-25-5-4-16-33(25)18-26-17-29(22-10-8-21(19-35)9-11-22)40-32(39-26)23-12-14-24(15-13-23)34-30(36)27-6-2-3-7-28(27)31(34)37/h2-3,6-15,25-26,29,32,35H,4-5,16-20H2,1H3/t25-,26+,29-,32-/m0/s1.

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

2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 542.63 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 6707540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).