[(1R,5R,6R,7S,10R)-10-methyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]dec-3-enyl] trifluoromethanesulfonate

C15H21F3O3S — CID 11544620

IUPAC[(1R,5R,6R,7S,10R)-10-methyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]dec-3-enyl] trifluoromethanesulfonate
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@@]23CC=C(OS(=O)(=O)C(F)(F)F)[C@@H]2[C@@H]13
InChIInChI=1S/C15H21F3O3S/c1-8(2)10-5-4-9(3)14-7-6-11(13(14)12(10)14)21-22(19,20)15(16,17)18/h6,8-10,12-13H,4-5,7H2,1-3H3/t9-,10+,12-,13-,14-/m1/s1
InChIKeyKKNCCUNMQKSHRH-BJKGOZRQSA-N
MW338.39 g/mol
LogP4.07
Rot. Bonds3

About [(1R,5R,6R,7S,10R)-10-methyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]dec-3-enyl] trifluoromethanesulfonate

[(1R,5R,6R,7S,10R)-10-methyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]dec-3-enyl] trifluoromethanesulfonate (PubChem CID 11544620) has the molecular formula C15H21F3O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is [(1R,5R,6R,7S,10R)-10-methyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]dec-3-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,5R,6R,7S,10R)-10-methyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]dec-3-enyl] trifluoromethanesulfonate
PubChem CID11544620
Molecular FormulaC15H21F3O3S
Molecular Weight338.39 g/mol
Exact Mass338.12
IUPAC Name[(1R,5R,6R,7S,10R)-10-methyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]dec-3-enyl] trifluoromethanesulfonate
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@@]23CC=C(OS(=O)(=O)C(F)(F)F)[C@@H]2[C@@H]13
InChIInChI=1S/C15H21F3O3S/c1-8(2)10-5-4-9(3)14-7-6-11(13(14)12(10)14)21-22(19,20)15(16,17)18/h6,8-10,12-13H,4-5,7H2,1-3H3/t9-,10+,12-,13-,14-/m1/s1
InChIKeyKKNCCUNMQKSHRH-BJKGOZRQSA-N
XLogP4.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R,7S,10R)-10-methyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]dec-3-enyl] trifluoromethanesulfonate?
The IUPAC name of [(1R,5R,6R,7S,10R)-10-methyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]dec-3-enyl] trifluoromethanesulfonate (CID 11544620) is [(1R,5R,6R,7S,10R)-10-methyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]dec-3-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R,5R,6R,7S,10R)-10-methyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]dec-3-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(1R,5R,6R,7S,10R)-10-methyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]dec-3-enyl] trifluoromethanesulfonate is CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC=C(OS(=O)(=O)C(F)(F)F)[C@@H]2[C@@H]13.
What is the InChIKey of [(1R,5R,6R,7S,10R)-10-methyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]dec-3-enyl] trifluoromethanesulfonate?
The InChIKey is KKNCCUNMQKSHRH-BJKGOZRQSA-N. The full InChI is InChI=1S/C15H21F3O3S/c1-8(2)10-5-4-9(3)14-7-6-11(13(14)12(10)14)21-22(19,20)15(16,17)18/h6,8-10,12-13H,4-5,7H2,1-3H3/t9-,10+,12-,13-,14-/m1/s1.
What are the key properties of [(1R,5R,6R,7S,10R)-10-methyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]dec-3-enyl] trifluoromethanesulfonate?
[(1R,5R,6R,7S,10R)-10-methyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]dec-3-enyl] trifluoromethanesulfonate has a molecular weight of 338.39 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R,7S,10R)-10-methyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]dec-3-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 11544620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).