(10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate

C23H28O4SSe — CID 85089606

IUPAC(10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[Se]2(c3ccccc3)CC34CCC(CC3O2)C4(C)C)cc1
InChIInChI=1S/C23H28O4SSe/c1-17-9-11-19(12-10-17)28(24,25)27-29(20-7-5-4-6-8-20)16-23-14-13-18(22(23,2)3)15-21(23)26-29/h4-12,18,21H,13-16H2,1-3H3
InChIKeyHRHATCSVSHUBKG-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.27
Rot. Bonds4

About (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate

(10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate (PubChem CID 85089606) has the molecular formula C23H28O4SSe and a molecular weight of 479.50 g/mol. Its IUPAC name is (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate
PubChem CID85089606
Molecular FormulaC23H28O4SSe
Molecular Weight479.50 g/mol
Exact Mass480.09
IUPAC Name(10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[Se]2(c3ccccc3)CC34CCC(CC3O2)C4(C)C)cc1
InChIInChI=1S/C23H28O4SSe/c1-17-9-11-19(12-10-17)28(24,25)27-29(20-7-5-4-6-8-20)16-23-14-13-18(22(23,2)3)15-21(23)26-29/h4-12,18,21H,13-16H2,1-3H3
InChIKeyHRHATCSVSHUBKG-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate 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 (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate (CID 85089606) is (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[Se]2(c3ccccc3)CC34CCC(CC3O2)C4(C)C)cc1.
What is the InChIKey of (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate?
The InChIKey is HRHATCSVSHUBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4SSe/c1-17-9-11-19(12-10-17)28(24,25)27-29(20-7-5-4-6-8-20)16-23-14-13-18(22(23,2)3)15-21(23)26-29/h4-12,18,21H,13-16H2,1-3H3.
What are the key properties of (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate?
(10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate has a molecular weight of 479.50 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 85089606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).