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

C31H29N3O5S — CID 6699754

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

2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 6699754) has the molecular formula C31H29N3O5S and a molecular weight of 555.66 g/mol. Its IUPAC name is 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 6699754
• Molecular Formula: C31H29N3O5S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.18
• IUPAC Name: 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
• SMILES: Cn1ccnc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)O1
• InChI: InChI=1S/C31H29N3O5S/c1-33-15-14-32-31(33)40-19-24-16-27(22-10-8-21(18-35)9-11-22)39-30(38-24)23-12-6-20(7-13-23)17-34-28(36)25-4-2-3-5-26(25)29(34)37/h2-15,24,27,30,35H,16-19H2,1H3/t24-,27+,30+/m1/s1
• InChIKey: OTTVJNCYUKACFO-XWJWOQKWSA-N
• XLogP: 5.05
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione (CID 6699754) is 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione is Cn1ccnc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)O1.

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

The InChIKey is OTTVJNCYUKACFO-XWJWOQKWSA-N. The full InChI is InChI=1S/C31H29N3O5S/c1-33-15-14-32-31(33)40-19-24-16-27(22-10-8-21(18-35)9-11-22)39-30(38-24)23-12-6-20(7-13-23)17-34-28(36)25-4-2-3-5-26(25)29(34)37/h2-15,24,27,30,35H,16-19H2,1H3/t24-,27+,30+/m1/s1.

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

2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 555.66 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 6699754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).