[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,9-dioxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,9-dioxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

C115H114O24S6+4 — CID 161463429

About [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,9-dioxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,9-dioxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,9-dioxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,9-dioxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 161463429) has the molecular formula C115H114O24S6+4 and a molecular weight of 2072.55 g/mol. Its IUPAC name is [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,9-dioxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,9-dioxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,9-dioxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,9-dioxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
• PubChem CID: 161463429
• Molecular Formula: C115H114O24S6+4
• Molecular Weight: 2072.55 g/mol
• Exact Mass: 2070.60
• IUPAC Name: [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,9-dioxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,9-dioxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
• SMILES: Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3CO2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(CO2)C1OS3(=O)=O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CCC3C1OS(=O)(=O)C3C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1CCOC1=O
• InChI: InChI=1S/C30H31O6S2.C30H29O6S.C29H29O7S2.C26H25O5S/c1-19-15-24(37(22-9-5-3-6-10-22)23-11-7-4-8-12-23)16-20(2)28(19)34-18-27(31)35-29-21-13-14-25-26(17-21)38(32,33)36-30(25)29;1-18-13-22(37(20-9-5-3-6-10-20)21-11-7-4-8-12-21)14-19(2)27(18)34-17-26(31)35-29-25-15-23-24(16-33-25)28(29)36-30(23)32;1-18-13-22(37(20-9-5-3-6-10-20)21-11-7-4-8-12-21)14-19(2)27(18)34-17-26(30)35-29-24-15-25-23(16-33-24)28(29)36-38(25,31)32;1-18-15-22(32(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)25(18)30-17-24(27)31-23-13-14-29-26(23)28/h3-12,15-16,21,25-26,29-30H,13-14,17-18H2,1-2H3;3-14,23-25,28-29H,15-17H2,1-2H3;3-14,23-25,28-29H,15-17H2,1-2H3;3-12,15-16,23H,13-14,17H2,1-2H3/q4*+1
• InChIKey: WCCONLJSDHNQMD-UHFFFAOYSA-N
• XLogP: 18.71
• TPSA: 299.92 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2072.55
LogP ≤ 5	18.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,9-dioxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,9-dioxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?

The IUPAC name of [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,9-dioxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,9-dioxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (CID 161463429) is [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,9-dioxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,9-dioxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.

What is the SMILES notation for [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,9-dioxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,9-dioxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?

The canonical SMILES for [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,9-dioxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,9-dioxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3CO2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(CO2)C1OS3(=O)=O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CCC3C1OS(=O)(=O)C3C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1CCOC1=O.

What is the InChIKey of [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,9-dioxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,9-dioxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?

The InChIKey is WCCONLJSDHNQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31O6S2.C30H29O6S.C29H29O7S2.C26H25O5S/c1-19-15-24(37(22-9-5-3-6-10-22)23-11-7-4-8-12-23)16-20(2)28(19)34-18-27(31)35-29-21-13-14-25-26(17-21)38(32,33)36-30(25)29;1-18-13-22(37(20-9-5-3-6-10-20)21-11-7-4-8-12-21)14-19(2)27(18)34-17-26(31)35-29-25-15-23-24(16-33-25)28(29)36-30(23)32;1-18-13-22(37(20-9-5-3-6-10-20)21-11-7-4-8-12-21)14-19(2)27(18)34-17-26(30)35-29-24-15-25-23(16-33-24)28(29)36-38(25,31)32;1-18-15-22(32(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)25(18)30-17-24(27)31-23-13-14-29-26(23)28/h3-12,15-16,21,25-26,29-30H,13-14,17-18H2,1-2H3;3-14,23-25,28-29H,15-17H2,1-2H3;3-14,23-25,28-29H,15-17H2,1-2H3;3-12,15-16,23H,13-14,17H2,1-2H3/q4*+1.

What are the key properties of [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,9-dioxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,9-dioxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?

[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,9-dioxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,9-dioxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 2072.55 g/mol, XLogP of 18.71, 28 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,9-dioxatricyclo[4.3.1.03,7]decan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,9-dioxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 161463429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).