(6-methyl-6-tricyclo[3.3.1.11,3]decanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate

C33H37O3S+ — CID 176780272

IUPAC(6-methyl-6-tricyclo[3.3.1.11,3]decanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate
SMILESCC1=CC([s+]2c3ccccc3c3ccccc32)=CC(C)C1OCC(=O)OC1(C)CCC23CC(CC1C2)C3
InChIInChI=1S/C33H37O3S/c1-21-14-25(37-28-10-6-4-8-26(28)27-9-5-7-11-29(27)37)15-22(2)31(21)35-20-30(34)36-32(3)12-13-33-17-23(18-33)16-24(32)19-33/h4-11,14-15,21,23-24,31H,12-13,16-20H2,1-3H3/q+1
InChIKeyILSKNBCPPCSRFM-UHFFFAOYSA-N
MW513.72 g/mol
LogP8.47
Rot. Bonds5

About (6-methyl-6-tricyclo[3.3.1.11,3]decanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate

(6-methyl-6-tricyclo[3.3.1.11,3]decanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate (PubChem CID 176780272) has the molecular formula C33H37O3S+ and a molecular weight of 513.72 g/mol. Its IUPAC name is (6-methyl-6-tricyclo[3.3.1.11,3]decanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate.

Molecular Properties

Compound Name(6-methyl-6-tricyclo[3.3.1.11,3]decanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate
PubChem CID176780272
Molecular FormulaC33H37O3S+
Molecular Weight513.72 g/mol
Exact Mass513.25
IUPAC Name(6-methyl-6-tricyclo[3.3.1.11,3]decanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate
SMILESCC1=CC([s+]2c3ccccc3c3ccccc32)=CC(C)C1OCC(=O)OC1(C)CCC23CC(CC1C2)C3
InChIInChI=1S/C33H37O3S/c1-21-14-25(37-28-10-6-4-8-26(28)27-9-5-7-11-29(27)37)15-22(2)31(21)35-20-30(34)36-32(3)12-13-33-17-23(18-33)16-24(32)19-33/h4-11,14-15,21,23-24,31H,12-13,16-20H2,1-3H3/q+1
InChIKeyILSKNBCPPCSRFM-UHFFFAOYSA-N
XLogP8.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (6-methyl-6-tricyclo[3.3.1.11,3]decanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate?
The IUPAC name of (6-methyl-6-tricyclo[3.3.1.11,3]decanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate (CID 176780272) is (6-methyl-6-tricyclo[3.3.1.11,3]decanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate.
What is the SMILES notation for (6-methyl-6-tricyclo[3.3.1.11,3]decanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate?
The canonical SMILES for (6-methyl-6-tricyclo[3.3.1.11,3]decanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate is CC1=CC([s+]2c3ccccc3c3ccccc32)=CC(C)C1OCC(=O)OC1(C)CCC23CC(CC1C2)C3.
What is the InChIKey of (6-methyl-6-tricyclo[3.3.1.11,3]decanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate?
The InChIKey is ILSKNBCPPCSRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37O3S/c1-21-14-25(37-28-10-6-4-8-26(28)27-9-5-7-11-29(27)37)15-22(2)31(21)35-20-30(34)36-32(3)12-13-33-17-23(18-33)16-24(32)19-33/h4-11,14-15,21,23-24,31H,12-13,16-20H2,1-3H3/q+1.
What are the key properties of (6-methyl-6-tricyclo[3.3.1.11,3]decanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate?
(6-methyl-6-tricyclo[3.3.1.11,3]decanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate has a molecular weight of 513.72 g/mol, XLogP of 8.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-6-tricyclo[3.3.1.11,3]decanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate is sourced from PubChem (CID 176780272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).