[(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,10a-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate

C26H41F3O4SSi — CID 10673884

IUPAC[(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,10a-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate
SMILESCC(C)C1=C2[C@@H]3C=CC(OS(=O)(=O)C(F)(F)F)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C26H41F3O4SSi/c1-17(2)19-12-13-24(6)14-15-25(7)20(22(19)24)11-10-18(32-34(30,31)26(27,28)29)16-21(25)33-35(8,9)23(3,4)5/h10-11,16-17,20-21H,12-15H2,1-9H3/t20-,21+,24+,25+/m0/s1
InChIKeyMJSPEUGFGMRMDW-ZNDGRNAPSA-N
MW534.76 g/mol
LogP7.87
Rot. Bonds5

About [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,10a-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate

[(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,10a-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate (PubChem CID 10673884) has the molecular formula C26H41F3O4SSi and a molecular weight of 534.76 g/mol. Its IUPAC name is [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,10a-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,10a-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate
PubChem CID10673884
Molecular FormulaC26H41F3O4SSi
Molecular Weight534.76 g/mol
Exact Mass534.24
IUPAC Name[(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,10a-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate
SMILESCC(C)C1=C2[C@@H]3C=CC(OS(=O)(=O)C(F)(F)F)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C26H41F3O4SSi/c1-17(2)19-12-13-24(6)14-15-25(7)20(22(19)24)11-10-18(32-34(30,31)26(27,28)29)16-21(25)33-35(8,9)23(3,4)5/h10-11,16-17,20-21H,12-15H2,1-9H3/t20-,21+,24+,25+/m0/s1
InChIKeyMJSPEUGFGMRMDW-ZNDGRNAPSA-N
XLogP7.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.76
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,10a-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate?
The IUPAC name of [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,10a-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate (CID 10673884) is [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,10a-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,10a-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,10a-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate is CC(C)C1=C2[C@@H]3C=CC(OS(=O)(=O)C(F)(F)F)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)CC[C@@]2(C)CC1.
What is the InChIKey of [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,10a-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate?
The InChIKey is MJSPEUGFGMRMDW-ZNDGRNAPSA-N. The full InChI is InChI=1S/C26H41F3O4SSi/c1-17(2)19-12-13-24(6)14-15-25(7)20(22(19)24)11-10-18(32-34(30,31)26(27,28)29)16-21(25)33-35(8,9)23(3,4)5/h10-11,16-17,20-21H,12-15H2,1-9H3/t20-,21+,24+,25+/m0/s1.
What are the key properties of [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,10a-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate?
[(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,10a-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate has a molecular weight of 534.76 g/mol, XLogP of 7.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,10a-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10673884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).