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

C25H45F3O4SSi — CID 89472765

IUPAC[(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
SMILESCC[Si](CC)(CC)OC(C)(C)CCC[C@@H](C)C1CCC2C(OS(=O)(=O)C(F)(F)F)=CCC[C@@]21C
InChIInChI=1S/C25H45F3O4SSi/c1-8-34(9-2,10-3)32-23(5,6)17-11-13-19(4)20-15-16-21-22(14-12-18-24(20,21)7)31-33(29,30)25(26,27)28/h14,19-21H,8-13,15-18H2,1-7H3/t19-,20?,21?,24-/m1/s1
InChIKeyAMIODILFRZDIIO-UXVTZTSVSA-N
MW526.78 g/mol
LogP8.17
Rot. Bonds12

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

[(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate (PubChem CID 89472765) has the molecular formula C25H45F3O4SSi and a molecular weight of 526.78 g/mol. Its IUPAC name is [(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
PubChem CID89472765
Molecular FormulaC25H45F3O4SSi
Molecular Weight526.78 g/mol
Exact Mass526.28
IUPAC Name[(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
SMILESCC[Si](CC)(CC)OC(C)(C)CCC[C@@H](C)C1CCC2C(OS(=O)(=O)C(F)(F)F)=CCC[C@@]21C
InChIInChI=1S/C25H45F3O4SSi/c1-8-34(9-2,10-3)32-23(5,6)17-11-13-19(4)20-15-16-21-22(14-12-18-24(20,21)7)31-33(29,30)25(26,27)28/h14,19-21H,8-13,15-18H2,1-7H3/t19-,20?,21?,24-/m1/s1
InChIKeyAMIODILFRZDIIO-UXVTZTSVSA-N
XLogP8.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.78
LogP ≤ 58.17
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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Related Compounds

[(7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 89472497
[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 59054934
(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
[(6S)-6-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane
CID 101088606
ethane;[1-(2-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 142088894
[(1R,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidenecyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 89461059
5-[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,3-bis(triethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]pentan-1-ol
CID 10509752
[(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane
CID 158213063
trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-amine
CID 158213062
[4-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]methoxy-tert-butyl-dimethylsilane
CID 10818593
ethyl (2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate
CID 174105653
(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

Frequently Asked Questions

What is the IUPAC name of [(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate?
The IUPAC name of [(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate (CID 89472765) is [(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate is CC[Si](CC)(CC)OC(C)(C)CCC[C@@H](C)C1CCC2C(OS(=O)(=O)C(F)(F)F)=CCC[C@@]21C.
What is the InChIKey of [(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate?
The InChIKey is AMIODILFRZDIIO-UXVTZTSVSA-N. The full InChI is InChI=1S/C25H45F3O4SSi/c1-8-34(9-2,10-3)32-23(5,6)17-11-13-19(4)20-15-16-21-22(14-12-18-24(20,21)7)31-33(29,30)25(26,27)28/h14,19-21H,8-13,15-18H2,1-7H3/t19-,20?,21?,24-/m1/s1.
What are the key properties of [(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate?
[(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate has a molecular weight of 526.78 g/mol, XLogP of 8.17, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89472765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).