[(4aR,5R,8aR)-4a-methyl-5-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate

C26H47F3O4SSi — CID 10962580

IUPAC[(4aR,5R,8aR)-4a-methyl-5-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate
SMILESCC[Si](CC)(CC)OC(C)(C)CCC[C@@H](C)[C@H]1CCC[C@H]2C(OS(=O)(=O)C(F)(F)F)=CCC[C@]12C
InChIInChI=1S/C26H47F3O4SSi/c1-8-35(9-2,10-3)33-24(5,6)18-12-14-20(4)21-15-11-16-22-23(17-13-19-25(21,22)7)32-34(30,31)26(27,28)29/h17,20-22H,8-16,18-19H2,1-7H3/t20-,21-,22+,25-/m1/s1
InChIKeyBRELVTRMMOKCNN-ILSIFQBBSA-N
MW540.81 g/mol
LogP8.56
Rot. Bonds12

About [(4aR,5R,8aR)-4a-methyl-5-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate

[(4aR,5R,8aR)-4a-methyl-5-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 10962580) has the molecular formula C26H47F3O4SSi and a molecular weight of 540.81 g/mol. Its IUPAC name is [(4aR,5R,8aR)-4a-methyl-5-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4aR,5R,8aR)-4a-methyl-5-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID10962580
Molecular FormulaC26H47F3O4SSi
Molecular Weight540.81 g/mol
Exact Mass540.29
IUPAC Name[(4aR,5R,8aR)-4a-methyl-5-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate
SMILESCC[Si](CC)(CC)OC(C)(C)CCC[C@@H](C)[C@H]1CCC[C@H]2C(OS(=O)(=O)C(F)(F)F)=CCC[C@]12C
InChIInChI=1S/C26H47F3O4SSi/c1-8-35(9-2,10-3)33-24(5,6)18-12-14-20(4)21-15-11-16-22-23(17-13-19-25(21,22)7)32-34(30,31)26(27,28)29/h17,20-22H,8-16,18-19H2,1-7H3/t20-,21-,22+,25-/m1/s1
InChIKeyBRELVTRMMOKCNN-ILSIFQBBSA-N
XLogP8.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.81
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,8aR)-4a-methyl-5-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(4aR,5R,8aR)-4a-methyl-5-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate (CID 10962580) is [(4aR,5R,8aR)-4a-methyl-5-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4aR,5R,8aR)-4a-methyl-5-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4aR,5R,8aR)-4a-methyl-5-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate is CC[Si](CC)(CC)OC(C)(C)CCC[C@@H](C)[C@H]1CCC[C@H]2C(OS(=O)(=O)C(F)(F)F)=CCC[C@]12C.
What is the InChIKey of [(4aR,5R,8aR)-4a-methyl-5-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is BRELVTRMMOKCNN-ILSIFQBBSA-N. The full InChI is InChI=1S/C26H47F3O4SSi/c1-8-35(9-2,10-3)33-24(5,6)18-12-14-20(4)21-15-11-16-22-23(17-13-19-25(21,22)7)32-34(30,31)26(27,28)29/h17,20-22H,8-16,18-19H2,1-7H3/t20-,21-,22+,25-/m1/s1.
What are the key properties of [(4aR,5R,8aR)-4a-methyl-5-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate?
[(4aR,5R,8aR)-4a-methyl-5-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 540.81 g/mol, XLogP of 8.56, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,8aR)-4a-methyl-5-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10962580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).