[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate

C20H33F3O3S — CID 59054934

IUPAC[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
SMILESC[C@H](CCCC(C)(C)C)[C@H]1CC[C@H]2C(OS(=O)(=O)C(F)(F)F)=CCC[C@]12C
InChIInChI=1S/C20H33F3O3S/c1-14(8-6-12-18(2,3)4)15-10-11-16-17(9-7-13-19(15,16)5)26-27(24,25)20(21,22)23/h9,14-16H,6-8,10-13H2,1-5H3/t14-,15-,16+,19-/m1/s1
InChIKeyPWWXEUWXAFLAOP-OAFZBRQQSA-N
MW410.54 g/mol
LogP6.42
Rot. Bonds6

About [(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate

[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate (PubChem CID 59054934) has the molecular formula C20H33F3O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is [(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
PubChem CID59054934
Molecular FormulaC20H33F3O3S
Molecular Weight410.54 g/mol
Exact Mass410.21
IUPAC Name[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
SMILESC[C@H](CCCC(C)(C)C)[C@H]1CC[C@H]2C(OS(=O)(=O)C(F)(F)F)=CCC[C@]12C
InChIInChI=1S/C20H33F3O3S/c1-14(8-6-12-18(2,3)4)15-10-11-16-17(9-7-13-19(15,16)5)26-27(24,25)20(21,22)23/h9,14-16H,6-8,10-13H2,1-5H3/t14-,15-,16+,19-/m1/s1
InChIKeyPWWXEUWXAFLAOP-OAFZBRQQSA-N
XLogP6.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 56.42
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

[(7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 89472497
[(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 89472765
(6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(3S,5S)-2,3,5-trimethylcyclohexen-1-yl]ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol;[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate;(3S,5S)-1-ethynyl-2,3,5-trimethylcyclohexene;methane
CID 161414178
ethane;[1-(2-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 142088894
(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746
(7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene
CID 142996252
(1S,3S)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol
CID 10668846
(1R,3aR,7aR)-4-bromo-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene
CID 11566075
(1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 162171235
2-[1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanesulfinic acid
CID 91138235
(2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 57131204
3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 74992440

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate?
The IUPAC name of [(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate (CID 59054934) is [(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate is C[C@H](CCCC(C)(C)C)[C@H]1CC[C@H]2C(OS(=O)(=O)C(F)(F)F)=CCC[C@]12C.
What is the InChIKey of [(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate?
The InChIKey is PWWXEUWXAFLAOP-OAFZBRQQSA-N. The full InChI is InChI=1S/C20H33F3O3S/c1-14(8-6-12-18(2,3)4)15-10-11-16-17(9-7-13-19(15,16)5)26-27(24,25)20(21,22)23/h9,14-16H,6-8,10-13H2,1-5H3/t14-,15-,16+,19-/m1/s1.
What are the key properties of [(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate?
[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate has a molecular weight of 410.54 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59054934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).