[(5R,6R)-2,6-dimethyl-5-prop-1-en-2-yl-6-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate

C15H21F3O3S — CID 134962127

IUPAC[(5R,6R)-2,6-dimethyl-5-prop-1-en-2-yl-6-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate
SMILESC=CC[C@@]1(C)C(OS(=O)(=O)C(F)(F)F)=C(C)CC[C@@H]1C(=C)C
InChIInChI=1S/C15H21F3O3S/c1-6-9-14(5)12(10(2)3)8-7-11(4)13(14)21-22(19,20)15(16,17)18/h6,12H,1-2,7-9H2,3-5H3/t12-,14-/m1/s1
InChIKeyKRRDEMHCRYUKIP-TZMCWYRMSA-N
MW338.39 g/mol
LogP4.70
Rot. Bonds5

About [(5R,6R)-2,6-dimethyl-5-prop-1-en-2-yl-6-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate

[(5R,6R)-2,6-dimethyl-5-prop-1-en-2-yl-6-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 134962127) has the molecular formula C15H21F3O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is [(5R,6R)-2,6-dimethyl-5-prop-1-en-2-yl-6-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5R,6R)-2,6-dimethyl-5-prop-1-en-2-yl-6-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID134962127
Molecular FormulaC15H21F3O3S
Molecular Weight338.39 g/mol
Exact Mass338.12
IUPAC Name[(5R,6R)-2,6-dimethyl-5-prop-1-en-2-yl-6-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate
SMILESC=CC[C@@]1(C)C(OS(=O)(=O)C(F)(F)F)=C(C)CC[C@@H]1C(=C)C
InChIInChI=1S/C15H21F3O3S/c1-6-9-14(5)12(10(2)3)8-7-11(4)13(14)21-22(19,20)15(16,17)18/h6,12H,1-2,7-9H2,3-5H3/t12-,14-/m1/s1
InChIKeyKRRDEMHCRYUKIP-TZMCWYRMSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 [(5R,6R)-2,6-dimethyl-5-prop-1-en-2-yl-6-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(5R,6R)-2,6-dimethyl-5-prop-1-en-2-yl-6-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate (CID 134962127) is [(5R,6R)-2,6-dimethyl-5-prop-1-en-2-yl-6-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(5R,6R)-2,6-dimethyl-5-prop-1-en-2-yl-6-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(5R,6R)-2,6-dimethyl-5-prop-1-en-2-yl-6-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate is C=CC[C@@]1(C)C(OS(=O)(=O)C(F)(F)F)=C(C)CC[C@@H]1C(=C)C.
What is the InChIKey of [(5R,6R)-2,6-dimethyl-5-prop-1-en-2-yl-6-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is KRRDEMHCRYUKIP-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H21F3O3S/c1-6-9-14(5)12(10(2)3)8-7-11(4)13(14)21-22(19,20)15(16,17)18/h6,12H,1-2,7-9H2,3-5H3/t12-,14-/m1/s1.
What are the key properties of [(5R,6R)-2,6-dimethyl-5-prop-1-en-2-yl-6-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate?
[(5R,6R)-2,6-dimethyl-5-prop-1-en-2-yl-6-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 338.39 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R)-2,6-dimethyl-5-prop-1-en-2-yl-6-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134962127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).