[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium

C29H29O6S+ — CID 140741493

About [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[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-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium (PubChem CID 140741493) has the molecular formula C29H29O6S+ and a molecular weight of 505.61 g/mol. Its IUPAC name is [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[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-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
• PubChem CID: 140741493
• Molecular Formula: C29H29O6S+
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.17
• IUPAC Name: [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
• SMILES: CC1=C(OCC(=O)OC2C3CC4C(=O)OC2C4O3)C(C)CC([S+](c2ccccc2)c2ccccc2)=C1
• InChI: InChI=1S/C29H29O6S/c1-17-13-21(36(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)25(17)32-16-24(30)34-27-23-15-22-26(33-23)28(27)35-29(22)31/h3-13,18,22-23,26-28H,14-16H2,1-2H3/q+1
• InChIKey: JHDJFYDUUDFROH-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-4,8-dioxatricyclo[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-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium (CID 140741493) is [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[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-4,8-dioxatricyclo[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-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium is CC1=C(OCC(=O)OC2C3CC4C(=O)OC2C4O3)C(C)CC([S+](c2ccccc2)c2ccccc2)=C1.

What is the InChIKey of [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium?

The InChIKey is JHDJFYDUUDFROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29O6S/c1-17-13-21(36(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)25(17)32-16-24(30)34-27-23-15-22-26(33-23)28(27)35-29(22)31/h3-13,18,22-23,26-28H,14-16H2,1-2H3/q+1.

What are the key properties of [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[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-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium has a molecular weight of 505.61 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium is sourced from PubChem (CID 140741493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).