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

C32H27NO5S — CID 6707415

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

2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 6707415) has the molecular formula C32H27NO5S and a molecular weight of 537.64 g/mol. Its IUPAC name is 2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 6707415
• Molecular Formula: C32H27NO5S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.16
• IUPAC Name: 2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1c1ccc([C@H]2O[C@@H](CSc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C32H27NO5S/c34-19-21-10-12-22(13-11-21)29-18-25(20-39-26-6-2-1-3-7-26)37-32(38-29)23-14-16-24(17-15-23)33-30(35)27-8-4-5-9-28(27)31(33)36/h1-17,25,29,32,34H,18-20H2/t25-,29+,32+/m1/s1
• InChIKey: LHNLTNCZLCJHFH-ISXOHIFFSA-N
• XLogP: 6.32
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	6.32
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,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (CID 6707415) is 2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-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-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc([C@H]2O[C@@H](CSc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is LHNLTNCZLCJHFH-ISXOHIFFSA-N. The full InChI is InChI=1S/C32H27NO5S/c34-19-21-10-12-22(13-11-21)29-18-25(20-39-26-6-2-1-3-7-26)37-32(38-29)23-14-16-24(17-15-23)33-30(35)27-8-4-5-9-28(27)31(33)36/h1-17,25,29,32,34H,18-20H2/t25-,29+,32+/m1/s1.

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

2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 537.64 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 6707415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).