[(1R,2R,5R,8S)-2,5,8-trimethyl-6-tricyclo[6.3.0.01,5]undec-6-enyl] trifluoromethanesulfonate

C15H21F3O3S — CID 10871471

IUPAC[(1R,2R,5R,8S)-2,5,8-trimethyl-6-tricyclo[6.3.0.01,5]undec-6-enyl] trifluoromethanesulfonate
SMILESC[C@@H]1CC[C@@]2(C)C(OS(=O)(=O)C(F)(F)F)=C[C@]3(C)CCC[C@]123
InChIInChI=1S/C15H21F3O3S/c1-10-5-8-13(3)11(21-22(19,20)15(16,17)18)9-12(2)6-4-7-14(10,12)13/h9-10H,4-8H2,1-3H3/t10-,12+,13+,14-/m1/s1
InChIKeyLDJWRSYUYVBAIP-VZZFWQQMSA-N
MW338.39 g/mol
LogP4.36
Rot. Bonds2

About [(1R,2R,5R,8S)-2,5,8-trimethyl-6-tricyclo[6.3.0.01,5]undec-6-enyl] trifluoromethanesulfonate

[(1R,2R,5R,8S)-2,5,8-trimethyl-6-tricyclo[6.3.0.01,5]undec-6-enyl] trifluoromethanesulfonate (PubChem CID 10871471) has the molecular formula C15H21F3O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is [(1R,2R,5R,8S)-2,5,8-trimethyl-6-tricyclo[6.3.0.01,5]undec-6-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,2R,5R,8S)-2,5,8-trimethyl-6-tricyclo[6.3.0.01,5]undec-6-enyl] trifluoromethanesulfonate
PubChem CID10871471
Molecular FormulaC15H21F3O3S
Molecular Weight338.39 g/mol
Exact Mass338.12
IUPAC Name[(1R,2R,5R,8S)-2,5,8-trimethyl-6-tricyclo[6.3.0.01,5]undec-6-enyl] trifluoromethanesulfonate
SMILESC[C@@H]1CC[C@@]2(C)C(OS(=O)(=O)C(F)(F)F)=C[C@]3(C)CCC[C@]123
InChIInChI=1S/C15H21F3O3S/c1-10-5-8-13(3)11(21-22(19,20)15(16,17)18)9-12(2)6-4-7-14(10,12)13/h9-10H,4-8H2,1-3H3/t10-,12+,13+,14-/m1/s1
InChIKeyLDJWRSYUYVBAIP-VZZFWQQMSA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.36
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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Related Compounds

[(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 132566863
(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate
CID 59390119
spiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate
CID 122573938
[(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate
CID 142729649
[(1R,4S)-3-bromo-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate
CID 89043871
[(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 134863427
[5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate
CID 121317441
[(1S,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] trifluoromethanesulfonate
CID 102247242
[(5R,8R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 88584280
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate
CID 19932518
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate
CID 59730600

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,8S)-2,5,8-trimethyl-6-tricyclo[6.3.0.01,5]undec-6-enyl] trifluoromethanesulfonate?
The IUPAC name of [(1R,2R,5R,8S)-2,5,8-trimethyl-6-tricyclo[6.3.0.01,5]undec-6-enyl] trifluoromethanesulfonate (CID 10871471) is [(1R,2R,5R,8S)-2,5,8-trimethyl-6-tricyclo[6.3.0.01,5]undec-6-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R,2R,5R,8S)-2,5,8-trimethyl-6-tricyclo[6.3.0.01,5]undec-6-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(1R,2R,5R,8S)-2,5,8-trimethyl-6-tricyclo[6.3.0.01,5]undec-6-enyl] trifluoromethanesulfonate is C[C@@H]1CC[C@@]2(C)C(OS(=O)(=O)C(F)(F)F)=C[C@]3(C)CCC[C@]123.
What is the InChIKey of [(1R,2R,5R,8S)-2,5,8-trimethyl-6-tricyclo[6.3.0.01,5]undec-6-enyl] trifluoromethanesulfonate?
The InChIKey is LDJWRSYUYVBAIP-VZZFWQQMSA-N. The full InChI is InChI=1S/C15H21F3O3S/c1-10-5-8-13(3)11(21-22(19,20)15(16,17)18)9-12(2)6-4-7-14(10,12)13/h9-10H,4-8H2,1-3H3/t10-,12+,13+,14-/m1/s1.
What are the key properties of [(1R,2R,5R,8S)-2,5,8-trimethyl-6-tricyclo[6.3.0.01,5]undec-6-enyl] trifluoromethanesulfonate?
[(1R,2R,5R,8S)-2,5,8-trimethyl-6-tricyclo[6.3.0.01,5]undec-6-enyl] trifluoromethanesulfonate has a molecular weight of 338.39 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,8S)-2,5,8-trimethyl-6-tricyclo[6.3.0.01,5]undec-6-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 10871471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).