[(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate

C32H55F3O5SSi2 — CID 57413148

IUPAC[(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate
SMILESCC(C)C1=C2C3=CC=C(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)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C32H55F3O5SSi2/c1-21(2)23-20-26(40-43(13,14)29(6,7)8)31(10)18-17-30(9)24(27(23)31)16-15-22(38-41(36,37)32(33,34)35)19-25(30)39-42(11,12)28(3,4)5/h15-16,21,25-26H,17-20H2,1-14H3/t25-,26+,30+,31-/m0/s1
InChIKeyGSAGQKJNXYYEAD-ZBKRMGPDSA-N
MW665.02 g/mol
LogP10.01
Rot. Bonds7

About [(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate

[(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate (PubChem CID 57413148) has the molecular formula C32H55F3O5SSi2 and a molecular weight of 665.02 g/mol. Its IUPAC name is [(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate
PubChem CID57413148
Molecular FormulaC32H55F3O5SSi2
Molecular Weight665.02 g/mol
Exact Mass664.33
IUPAC Name[(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate
SMILESCC(C)C1=C2C3=CC=C(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)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C32H55F3O5SSi2/c1-21(2)23-20-26(40-43(13,14)29(6,7)8)31(10)18-17-30(9)24(27(23)31)16-15-22(38-41(36,37)32(33,34)35)19-25(30)39-42(11,12)28(3,4)5/h15-16,21,25-26H,17-20H2,1-14H3/t25-,26+,30+,31-/m0/s1
InChIKeyGSAGQKJNXYYEAD-ZBKRMGPDSA-N
XLogP10.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.02
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate (CID 57413148) is [(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate is CC(C)C1=C2C3=CC=C(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)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate?
The InChIKey is GSAGQKJNXYYEAD-ZBKRMGPDSA-N. The full InChI is InChI=1S/C32H55F3O5SSi2/c1-21(2)23-20-26(40-43(13,14)29(6,7)8)31(10)18-17-30(9)24(27(23)31)16-15-22(38-41(36,37)32(33,34)35)19-25(30)39-42(11,12)28(3,4)5/h15-16,21,25-26H,17-20H2,1-14H3/t25-,26+,30+,31-/m0/s1.
What are the key properties of [(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate?
[(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate has a molecular weight of 665.02 g/mol, XLogP of 10.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 57413148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).