[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium

C32H33O5S+ — CID 140601079

IUPAC[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C32H33O5S/c1-20-13-27(38(25-9-5-3-6-10-25)26-11-7-4-8-12-26)14-21(2)30(20)35-19-29(33)37-31-23-15-22-16-24(18-23)32(34)36-28(31)17-22/h3-14,22-24,28,31H,15-19H2,1-2H3/q+1
InChIKeyIWXRSUIVPXYJPR-UHFFFAOYSA-N
MW529.68 g/mol
LogP6.05
Rot. Bonds7

About [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium

[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium (PubChem CID 140601079) has the molecular formula C32H33O5S+ and a molecular weight of 529.68 g/mol. Its IUPAC name is [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium
PubChem CID140601079
Molecular FormulaC32H33O5S+
Molecular Weight529.68 g/mol
Exact Mass529.20
IUPAC Name[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C32H33O5S/c1-20-13-27(38(25-9-5-3-6-10-25)26-11-7-4-8-12-26)14-21(2)30(20)35-19-29(33)37-31-23-15-22-16-24(18-23)32(34)36-28(31)17-22/h3-14,22-24,28,31H,15-19H2,1-2H3/q+1
InChIKeyIWXRSUIVPXYJPR-UHFFFAOYSA-N
XLogP6.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium (CID 140601079) is [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.
What is the InChIKey of [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is IWXRSUIVPXYJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33O5S/c1-20-13-27(38(25-9-5-3-6-10-25)26-11-7-4-8-12-26)14-21(2)30(20)35-19-29(33)37-31-23-15-22-16-24(18-23)32(34)36-28(31)17-22/h3-14,22-24,28,31H,15-19H2,1-2H3/q+1.
What are the key properties of [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium?
[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 529.68 g/mol, XLogP of 6.05, 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[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 140601079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).