[4-(2-oxopropyl)phenyl] 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylate

C37H38O3S2 — CID 159347824

About [4-(2-oxopropyl)phenyl] 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylate

[4-(2-oxopropyl)phenyl] 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylate (PubChem CID 159347824) has the molecular formula C37H38O3S2 and a molecular weight of 594.84 g/mol. Its IUPAC name is [4-(2-oxopropyl)phenyl] 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [4-(2-oxopropyl)phenyl] 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylate
• PubChem CID: 159347824
• Molecular Formula: C37H38O3S2
• Molecular Weight: 594.84 g/mol
• Exact Mass: 594.23
• IUPAC Name: [4-(2-oxopropyl)phenyl] 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylate
• SMILES: CC(=O)Cc1ccc(OC(=O)c2ccc3cc(C4(c5ccc6c(c5)C(C)(C)CCC6(C)C)SCCS4)ccc3c2)cc1
• InChI: InChI=1S/C37H38O3S2/c1-24(38)20-25-6-13-31(14-7-25)40-34(39)28-9-8-27-22-29(11-10-26(27)21-28)37(41-18-19-42-37)30-12-15-32-33(23-30)36(4,5)17-16-35(32,2)3/h6-15,21-23H,16-20H2,1-5H3
• InChIKey: OSFURGMXOSHTOT-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 43.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.84
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopropyl)phenyl] 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylate?

The IUPAC name of [4-(2-oxopropyl)phenyl] 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylate (CID 159347824) is [4-(2-oxopropyl)phenyl] 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylate.

What is the SMILES notation for [4-(2-oxopropyl)phenyl] 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylate?

The canonical SMILES for [4-(2-oxopropyl)phenyl] 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylate is CC(=O)Cc1ccc(OC(=O)c2ccc3cc(C4(c5ccc6c(c5)C(C)(C)CCC6(C)C)SCCS4)ccc3c2)cc1.

What is the InChIKey of [4-(2-oxopropyl)phenyl] 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylate?

The InChIKey is OSFURGMXOSHTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38O3S2/c1-24(38)20-25-6-13-31(14-7-25)40-34(39)28-9-8-27-22-29(11-10-26(27)21-28)37(41-18-19-42-37)30-12-15-32-33(23-30)36(4,5)17-16-35(32,2)3/h6-15,21-23H,16-20H2,1-5H3.

What are the key properties of [4-(2-oxopropyl)phenyl] 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylate?

[4-(2-oxopropyl)phenyl] 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylate has a molecular weight of 594.84 g/mol, XLogP of 9.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-oxopropyl)phenyl] 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylate is sourced from PubChem (CID 159347824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).