5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one

C30H47F3O4Si2 — CID 59905094

IUPAC5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)OC1CC2C(=O)CC1C2/C=C/[C@@H](COc1cccc(C(F)(F)F)c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H47F3O4Si2/c1-28(2,3)38(7,8)36-22(19-35-21-13-11-12-20(16-21)30(31,32)33)14-15-23-24-18-27(25(23)17-26(24)34)37-39(9,10)29(4,5)6/h11-16,22-25,27H,17-19H2,1-10H3/b15-14+/t22-,23?,24?,25?,27?/m0/s1
InChIKeyLIEYZSWHZQIXKK-LTQNYMJGSA-N
MW584.87 g/mol
LogP8.65
Rot. Bonds9

About 5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one

5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 59905094) has the molecular formula C30H47F3O4Si2 and a molecular weight of 584.87 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one
PubChem CID59905094
Molecular FormulaC30H47F3O4Si2
Molecular Weight584.87 g/mol
Exact Mass584.30
IUPAC Name5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)OC1CC2C(=O)CC1C2/C=C/[C@@H](COc1cccc(C(F)(F)F)c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H47F3O4Si2/c1-28(2,3)38(7,8)36-22(19-35-21-13-11-12-20(16-21)30(31,32)33)14-15-23-24-18-27(25(23)17-26(24)34)37-39(9,10)29(4,5)6/h11-16,22-25,27H,17-19H2,1-10H3/b15-14+/t22-,23?,24?,25?,27?/m0/s1
InChIKeyLIEYZSWHZQIXKK-LTQNYMJGSA-N
XLogP8.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.87
LogP ≤ 58.65
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'}

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Related Compounds

(1R,4R,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one
CID 11410665
(1R,5R,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol
CID 166641772
(Z)-7-[(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 59905097
(3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 90858086
[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate;methane;methyl (Z)-7-[(1R,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methylcyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 161155874
tert-butyl-[(1R,2R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybut-1-enyl]-4-trimethylsilyloxycyclopent-3-en-1-yl]oxy-dimethylsilane
CID 10951884
(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol
CID 71157349
[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 164711209
(2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one
CID 123330690
(3aR,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one
CID 148799134
5-[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-chlorophenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-1-isocyano-N,N-dimethylpenta-1,3-dien-1-amine
CID 91266794
[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 91289660

Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one (CID 59905094) is 5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one is CC(C)(C)[Si](C)(C)OC1CC2C(=O)CC1C2/C=C/[C@@H](COc1cccc(C(F)(F)F)c1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is LIEYZSWHZQIXKK-LTQNYMJGSA-N. The full InChI is InChI=1S/C30H47F3O4Si2/c1-28(2,3)38(7,8)36-22(19-35-21-13-11-12-20(16-21)30(31,32)33)14-15-23-24-18-27(25(23)17-26(24)34)37-39(9,10)29(4,5)6/h11-16,22-25,27H,17-19H2,1-10H3/b15-14+/t22-,23?,24?,25?,27?/m0/s1.
What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one?
5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 584.87 g/mol, XLogP of 8.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 59905094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).