2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate

C35H58BF3O7S — CID 159580066

IUPAC2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCOCC1CCC(C2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)CC1.COCC1CCC(C2CC=C(OS(=O)(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C20H35BO3.C15H23F3O4S/c1-19(2)20(3,4)24-21(23-19)18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-22-5;1-21-10-11-2-4-12(5-3-11)13-6-8-14(9-7-13)22-23(19,20)15(16,17)18/h12,15-17H,6-11,13-14H2,1-5H3;8,11-13H,2-7,9-10H2,1H3
InChIKeyMIXCUOCASISYCG-UHFFFAOYSA-N
MW690.72 g/mol
LogP8.79
Rot. Bonds9

About 2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate

2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 159580066) has the molecular formula C35H58BF3O7S and a molecular weight of 690.72 g/mol. Its IUPAC name is 2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID159580066
Molecular FormulaC35H58BF3O7S
Molecular Weight690.72 g/mol
Exact Mass690.39
IUPAC Name2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCOCC1CCC(C2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)CC1.COCC1CCC(C2CC=C(OS(=O)(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C20H35BO3.C15H23F3O4S/c1-19(2)20(3,4)24-21(23-19)18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-22-5;1-21-10-11-2-4-12(5-3-11)13-6-8-14(9-7-13)22-23(19,20)15(16,17)18/h12,15-17H,6-11,13-14H2,1-5H3;8,11-13H,2-7,9-10H2,1H3
InChIKeyMIXCUOCASISYCG-UHFFFAOYSA-N
XLogP8.79
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.72
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158790732
4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 158756842
4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 140748247
4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate
CID 158248742
(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate;1-methylpiperidin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 159909322
[4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 131998433
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetic acid
CID 68726848
(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 99775026
(4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate
CID 86611437
methyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 98051604
[4-(2-oxobutyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 88961431
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of 2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate (CID 159580066) is 2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for 2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for 2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate is COCC1CCC(C2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)CC1.COCC1CCC(C2CC=C(OS(=O)(=O)C(F)(F)F)CC2)CC1.
What is the InChIKey of 2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is MIXCUOCASISYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35BO3.C15H23F3O4S/c1-19(2)20(3,4)24-21(23-19)18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-22-5;1-21-10-11-2-4-12(5-3-11)13-6-8-14(9-7-13)22-23(19,20)15(16,17)18/h12,15-17H,6-11,13-14H2,1-5H3;8,11-13H,2-7,9-10H2,1H3.
What are the key properties of 2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate?
2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 690.72 g/mol, XLogP of 8.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159580066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).