[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

C87H83O18S4+3 — CID 162215669

IUPAC[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3O2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(O2)C1OS3(=O)=O
InChIInChI=1S/C30H29O5S.C29H27O6S.C28H27O7S2/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;1-17-13-21(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;1-17-13-21(36(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)25(17)32-16-24(29)34-26-22-15-23-27(33-22)28(26)35-37(23,30)31/h3-14,20,24-25,28-29H,15-17H2,1-2H3;3-14,22-23,26-28H,15-16H2,1-2H3;3-14,22-23,26-28H,15-16H2,1-2H3/q3*+1
InChIKeyZTKVJBZLEZFBSF-UHFFFAOYSA-N
MW1544.87 g/mol
LogP13.63
Rot. Bonds21

About [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 162215669) has the molecular formula C87H83O18S4+3 and a molecular weight of 1544.87 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]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-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]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
PubChem CID162215669
Molecular FormulaC87H83O18S4+3
Molecular Weight1544.87 g/mol
Exact Mass1543.44
IUPAC Name[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3O2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(O2)C1OS3(=O)=O
InChIInChI=1S/C30H29O5S.C29H27O6S.C28H27O7S2/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;1-17-13-21(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;1-17-13-21(36(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)25(17)32-16-24(29)34-26-22-15-23-27(33-22)28(26)35-37(23,30)31/h3-14,20,24-25,28-29H,15-17H2,1-2H3;3-14,22-23,26-28H,15-16H2,1-2H3;3-14,22-23,26-28H,15-16H2,1-2H3/q3*+1
InChIKeyZTKVJBZLEZFBSF-UHFFFAOYSA-N
XLogP13.63
TPSA221.02 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001544.87
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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'}

Analyze [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium with MolForge

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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]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-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]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (CID 162215669) is [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for [3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-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]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3O2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(O2)C1OS3(=O)=O.
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]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is ZTKVJBZLEZFBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29O5S.C29H27O6S.C28H27O7S2/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;1-17-13-21(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;1-17-13-21(36(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)25(17)32-16-24(29)34-26-22-15-23-27(33-22)28(26)35-37(23,30)31/h3-14,20,24-25,28-29H,15-17H2,1-2H3;3-14,22-23,26-28H,15-16H2,1-2H3;3-14,22-23,26-28H,15-16H2,1-2H3/q3*+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]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 1544.87 g/mol, XLogP of 13.63, 21 rotatable bonds, 0 hydrogen bond donors, and 18 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]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 162215669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).