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

C33H35O5S+ — CID 140681164

IUPAC[3,5-dimethyl-4-[2-[(2-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C33H35O5S/c1-21-14-28(39(26-10-6-4-7-11-26)27-12-8-5-9-13-27)15-22(2)31(21)36-20-30(34)38-33(3)25-17-23-16-24(19-25)32(35)37-29(33)18-23/h4-15,23-25,29H,16-20H2,1-3H3/q+1
InChIKeyPXGODUSKWWFHNH-UHFFFAOYSA-N
MW543.71 g/mol
LogP6.44
Rot. Bonds7

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

[3,5-dimethyl-4-[2-[(2-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 140681164) has the molecular formula C33H35O5S+ and a molecular weight of 543.71 g/mol. Its IUPAC name is [3,5-dimethyl-4-[2-[(2-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3,5-dimethyl-4-[2-[(2-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID140681164
Molecular FormulaC33H35O5S+
Molecular Weight543.71 g/mol
Exact Mass543.22
IUPAC Name[3,5-dimethyl-4-[2-[(2-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C33H35O5S/c1-21-14-28(39(26-10-6-4-7-11-26)27-12-8-5-9-13-27)15-22(2)31(21)36-20-30(34)38-33(3)25-17-23-16-24(19-25)32(35)37-29(33)18-23/h4-15,23-25,29H,16-20H2,1-3H3/q+1
InChIKeyPXGODUSKWWFHNH-UHFFFAOYSA-N
XLogP6.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[2-[(2-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [3,5-dimethyl-4-[2-[(2-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 140681164) is [3,5-dimethyl-4-[2-[(2-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [3,5-dimethyl-4-[2-[(2-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [3,5-dimethyl-4-[2-[(2-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)C(=O)OC1C3.
What is the InChIKey of [3,5-dimethyl-4-[2-[(2-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is PXGODUSKWWFHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35O5S/c1-21-14-28(39(26-10-6-4-7-11-26)27-12-8-5-9-13-27)15-22(2)31(21)36-20-30(34)38-33(3)25-17-23-16-24(19-25)32(35)37-29(33)18-23/h4-15,23-25,29H,16-20H2,1-3H3/q+1.
What are the key properties of [3,5-dimethyl-4-[2-[(2-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
[3,5-dimethyl-4-[2-[(2-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 543.71 g/mol, XLogP of 6.44, 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-[(2-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 140681164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).