2,2-dimethylcyclopentan-1-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate

C28H46BF3O6S — CID 160900644

IUPAC2,2-dimethylcyclopentan-1-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate
SMILESCC1(C)CCC=C1B1OC(C)(C)C(C)(C)O1.CC1(C)CCC=C1OS(=O)(=O)C(F)(F)F.CC1(C)CCCC1=O
InChIInChI=1S/C13H23BO2.C8H11F3O3S.C7H12O/c1-11(2)9-7-8-10(11)14-15-12(3,4)13(5,6)16-14;1-7(2)5-3-4-6(7)14-15(12,13)8(9,10)11;1-7(2)5-3-4-6(7)8/h8H,7,9H2,1-6H3;4H,3,5H2,1-2H3;3-5H2,1-2H3
InChIKeySPLKMQGBHUWKBD-UHFFFAOYSA-N
MW578.54 g/mol
LogP7.69
Rot. Bonds3

About 2,2-dimethylcyclopentan-1-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate

2,2-dimethylcyclopentan-1-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate (PubChem CID 160900644) has the molecular formula C28H46BF3O6S and a molecular weight of 578.54 g/mol. Its IUPAC name is 2,2-dimethylcyclopentan-1-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name2,2-dimethylcyclopentan-1-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate
PubChem CID160900644
Molecular FormulaC28H46BF3O6S
Molecular Weight578.54 g/mol
Exact Mass578.31
IUPAC Name2,2-dimethylcyclopentan-1-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate
SMILESCC1(C)CCC=C1B1OC(C)(C)C(C)(C)O1.CC1(C)CCC=C1OS(=O)(=O)C(F)(F)F.CC1(C)CCCC1=O
InChIInChI=1S/C13H23BO2.C8H11F3O3S.C7H12O/c1-11(2)9-7-8-10(11)14-15-12(3,4)13(5,6)16-14;1-7(2)5-3-4-6(7)14-15(12,13)8(9,10)11;1-7(2)5-3-4-6(7)8/h8H,7,9H2,1-6H3;4H,3,5H2,1-2H3;3-5H2,1-2H3
InChIKeySPLKMQGBHUWKBD-UHFFFAOYSA-N
XLogP7.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.54
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,2-dimethylcyclopentan-1-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(5,5-dimethylcyclopenten-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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylcyclopentan-1-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate?
The IUPAC name of 2,2-dimethylcyclopentan-1-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate (CID 160900644) is 2,2-dimethylcyclopentan-1-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for 2,2-dimethylcyclopentan-1-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate?
The canonical SMILES for 2,2-dimethylcyclopentan-1-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate is CC1(C)CCC=C1B1OC(C)(C)C(C)(C)O1.CC1(C)CCC=C1OS(=O)(=O)C(F)(F)F.CC1(C)CCCC1=O.
What is the InChIKey of 2,2-dimethylcyclopentan-1-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate?
The InChIKey is SPLKMQGBHUWKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BO2.C8H11F3O3S.C7H12O/c1-11(2)9-7-8-10(11)14-15-12(3,4)13(5,6)16-14;1-7(2)5-3-4-6(7)14-15(12,13)8(9,10)11;1-7(2)5-3-4-6(7)8/h8H,7,9H2,1-6H3;4H,3,5H2,1-2H3;3-5H2,1-2H3.
What are the key properties of 2,2-dimethylcyclopentan-1-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate?
2,2-dimethylcyclopentan-1-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate has a molecular weight of 578.54 g/mol, XLogP of 7.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylcyclopentan-1-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 160900644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).