2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione

C33H29NO6S — CID 4649950

About 2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione

2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 4649950) has the molecular formula C33H29NO6S and a molecular weight of 567.66 g/mol. Its IUPAC name is 2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 4649950
• Molecular Formula: C33H29NO6S
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.17
• IUPAC Name: 2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• SMILES: COc1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(N3C(=O)c4ccccc4C3=O)c2)O1
• InChI: InChI=1S/C33H29NO6S/c1-38-28-11-4-5-12-30(28)41-20-25-18-29(22-15-13-21(19-35)14-16-22)40-33(39-25)23-7-6-8-24(17-23)34-31(36)26-9-2-3-10-27(26)32(34)37/h2-17,25,29,33,35H,18-20H2,1H3
• InChIKey: CHLKHBBLXYOMFR-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	6.33
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-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (CID 4649950) is 2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is COc1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(N3C(=O)c4ccccc4C3=O)c2)O1.

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

The InChIKey is CHLKHBBLXYOMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO6S/c1-38-28-11-4-5-12-30(28)41-20-25-18-29(22-15-13-21(19-35)14-16-22)40-33(39-25)23-7-6-8-24(17-23)34-31(36)26-9-2-3-10-27(26)32(34)37/h2-17,25,29,33,35H,18-20H2,1H3.

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

2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 567.66 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 4649950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).