methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C23H31F3O6S — CID 121364340

IUPACmethyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)ccc(OS(=O)(=O)C(F)(F)F)c1C1=CCC(C)(C)CC1
InChIInChI=1S/C23H31F3O6S/c1-14-8-9-16(32-33(28,29)23(24,25)26)18(15-10-12-22(5,6)13-11-15)17(14)19(20(27)30-7)31-21(2,3)4/h8-10,19H,11-13H2,1-7H3
InChIKeyFPMMVQHVQQYZHD-UHFFFAOYSA-N
MW492.56 g/mol
LogP5.85
Rot. Bonds6

About methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 121364340) has the molecular formula C23H31F3O6S and a molecular weight of 492.56 g/mol. Its IUPAC name is methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID121364340
Molecular FormulaC23H31F3O6S
Molecular Weight492.56 g/mol
Exact Mass492.18
IUPAC Namemethyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)ccc(OS(=O)(=O)C(F)(F)F)c1C1=CCC(C)(C)CC1
InChIInChI=1S/C23H31F3O6S/c1-14-8-9-16(32-33(28,29)23(24,25)26)18(15-10-12-22(5,6)13-11-15)17(14)19(20(27)30-7)31-21(2,3)4/h8-10,19H,11-13H2,1-7H3
InChIKeyFPMMVQHVQQYZHD-UHFFFAOYSA-N
XLogP5.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate 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 methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 121364340) is methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(C)ccc(OS(=O)(=O)C(F)(F)F)c1C1=CCC(C)(C)CC1.
What is the InChIKey of methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is FPMMVQHVQQYZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3O6S/c1-14-8-9-16(32-33(28,29)23(24,25)26)18(15-10-12-22(5,6)13-11-15)17(14)19(20(27)30-7)31-21(2,3)4/h8-10,19H,11-13H2,1-7H3.
What are the key properties of methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 492.56 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4,4-dimethylcyclohexen-1-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 121364340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).