[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl] trifluoromethanesulfonate

C17H29F3O4SSi — CID 11292907

IUPAC[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]12
InChIInChI=1S/C17H29F3O4SSi/c1-15(2,3)26(5,6)24-13-8-7-11-16(4)12(13)9-10-14(16)23-25(21,22)17(18,19)20/h10,12-13H,7-9,11H2,1-6H3/t12-,13-,16-/m0/s1
InChIKeyCTRHYFOVBYKADF-XEZPLFJOSA-N
MW414.56 g/mol
LogP5.34
Rot. Bonds4

About [(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl] trifluoromethanesulfonate

[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl] trifluoromethanesulfonate (PubChem CID 11292907) has the molecular formula C17H29F3O4SSi and a molecular weight of 414.56 g/mol. Its IUPAC name is [(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl] trifluoromethanesulfonate
PubChem CID11292907
Molecular FormulaC17H29F3O4SSi
Molecular Weight414.56 g/mol
Exact Mass414.15
IUPAC Name[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]12
InChIInChI=1S/C17H29F3O4SSi/c1-15(2,3)26(5,6)24-13-8-7-11-16(4)12(13)9-10-14(16)23-25(21,22)17(18,19)20/h10,12-13H,7-9,11H2,1-6H3/t12-,13-,16-/m0/s1
InChIKeyCTRHYFOVBYKADF-XEZPLFJOSA-N
XLogP5.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.56
LogP ≤ 55.34
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

[(4aS,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl] trifluoromethanesulfonate
CID 92003609
[(1'R,2'R,5'S,6'S,10'S)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undeca-3,7-diene]-8'-yl] trifluoromethanesulfonate
CID 146020457
[(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 10719943
[(1R,7aR)-1-[(2S)-1-[butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 60091780
[(1R,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 60091783
[(3S,8R,9S,10S,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 89203740
[10-[Tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-6-en-7-yl] trifluoromethanesulfonate
CID 90456042
[(4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 140609925
[5-[Tert-butyl(dimethyl)silyl]oxyspiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate
CID 140698599
[(4R,5S)-4,5-dimethyl-5-[(3R)-3-[(1R,2Z,4S)-1-methyl-2-propylidene-4-trimethylsilyloxycyclohexyl]butyl]cyclopenten-1-yl] trifluoromethanesulfonate
CID 173667295
[(4R,5S)-5-[(3R)-3-[(1R,2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-propylidenecyclohexyl]butyl]-4,5-dimethylcyclopenten-1-yl] trifluoromethanesulfonate
CID 173667296
[(3aR,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 173756336

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl] trifluoromethanesulfonate (CID 11292907) is [(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]12.
What is the InChIKey of [(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl] trifluoromethanesulfonate?
The InChIKey is CTRHYFOVBYKADF-XEZPLFJOSA-N. The full InChI is InChI=1S/C17H29F3O4SSi/c1-15(2,3)26(5,6)24-13-8-7-11-16(4)12(13)9-10-14(16)23-25(21,22)17(18,19)20/h10,12-13H,7-9,11H2,1-6H3/t12-,13-,16-/m0/s1.
What are the key properties of [(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl] trifluoromethanesulfonate?
[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl] trifluoromethanesulfonate has a molecular weight of 414.56 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11292907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).