[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium

C30H31O5S+ — CID 58051886

About [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium

[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium (PubChem CID 58051886) has the molecular formula C30H31O5S+ and a molecular weight of 503.64 g/mol. Its IUPAC name is [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium.

Molecular Properties

• Compound Name: [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
• PubChem CID: 58051886
• Molecular Formula: C30H31O5S+
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.19
• IUPAC Name: [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
• SMILES: CC1=C(OCC(=O)OC2C3CC4C(=O)OC2C4C3)C(C)CC([S+](c2ccccc2)c2ccccc2)=C1
• InChI: InChI=1S/C30H31O5S/c1-18-13-23(36(21-9-5-3-6-10-21)22-11-7-4-8-12-22)14-19(2)27(18)33-17-26(31)34-28-20-15-24-25(16-20)30(32)35-29(24)28/h3-13,19-20,24-25,28-29H,14-17H2,1-2H3/q+1
• InChIKey: NRICKPVUKNRKCN-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium?

The IUPAC name of [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium (CID 58051886) is [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium.

What is the SMILES notation for [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium?

The canonical SMILES for [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium is CC1=C(OCC(=O)OC2C3CC4C(=O)OC2C4C3)C(C)CC([S+](c2ccccc2)c2ccccc2)=C1.

What is the InChIKey of [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium?

The InChIKey is NRICKPVUKNRKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31O5S/c1-18-13-23(36(21-9-5-3-6-10-21)22-11-7-4-8-12-22)14-19(2)27(18)33-17-26(31)34-28-20-15-24-25(16-20)30(32)35-29(24)28/h3-13,19-20,24-25,28-29H,14-17H2,1-2H3/q+1.

What are the key properties of [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium?

[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium has a molecular weight of 503.64 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium is sourced from PubChem (CID 58051886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).