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

C34H31NO5S — CID 6688107

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

2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 6688107) has the molecular formula C34H31NO5S and a molecular weight of 565.69 g/mol. Its IUPAC name is 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-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]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 6688107
• Molecular Formula: C34H31NO5S
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.19
• IUPAC Name: 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
• SMILES: C[C@@H]1[C@H](CSc2ccccc2)O[C@H](c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C34H31NO5S/c1-22-30(21-41-27-7-3-2-4-8-27)39-34(40-31(22)25-15-13-24(20-36)14-16-25)26-17-11-23(12-18-26)19-35-32(37)28-9-5-6-10-29(28)33(35)38/h2-18,22,30-31,34,36H,19-21H2,1H3/t22-,30+,31+,34+/m1/s1
• InChIKey: OEDZBOQTJYSQBS-INFLTFPSSA-N
• XLogP: 6.56
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-5-methyl-6-(phenylsulfanylmethyl)-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]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione (CID 6688107) is 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-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]-5-methyl-6-(phenylsulfanylmethyl)-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]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione is C[C@@H]1[C@H](CSc2ccccc2)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]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione?

The InChIKey is OEDZBOQTJYSQBS-INFLTFPSSA-N. The full InChI is InChI=1S/C34H31NO5S/c1-22-30(21-41-27-7-3-2-4-8-27)39-34(40-31(22)25-15-13-24(20-36)14-16-25)26-17-11-23(12-18-26)19-35-32(37)28-9-5-6-10-29(28)33(35)38/h2-18,22,30-31,34,36H,19-21H2,1H3/t22-,30+,31+,34+/m1/s1.

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

2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 565.69 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 6688107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).