6-[tert-butyl(dimethyl)silyl]oxy-8-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol

C30H49F3O5Si2 — CID 59905095

IUPAC6-[tert-butyl(dimethyl)silyl]oxy-8-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)[Si](C)(C)OC1CC2OC(O)CC1C2/C=C/[C@@H](COc1cccc(C(F)(F)F)c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H49F3O5Si2/c1-28(2,3)39(7,8)37-22(19-35-21-13-11-12-20(16-21)30(31,32)33)14-15-23-24-17-27(34)36-25(23)18-26(24)38-40(9,10)29(4,5)6/h11-16,22-27,34H,17-19H2,1-10H3/b15-14+/t22-,23?,24?,25?,26?,27?/m0/s1
InChIKeyNRVHSMCLFGNBAM-MVQVYLRHSA-N
MW602.88 g/mol
LogP8.16
Rot. Bonds9

About 6-[tert-butyl(dimethyl)silyl]oxy-8-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol

6-[tert-butyl(dimethyl)silyl]oxy-8-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol (PubChem CID 59905095) has the molecular formula C30H49F3O5Si2 and a molecular weight of 602.88 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]oxy-8-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name6-[tert-butyl(dimethyl)silyl]oxy-8-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol
PubChem CID59905095
Molecular FormulaC30H49F3O5Si2
Molecular Weight602.88 g/mol
Exact Mass602.31
IUPAC Name6-[tert-butyl(dimethyl)silyl]oxy-8-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)[Si](C)(C)OC1CC2OC(O)CC1C2/C=C/[C@@H](COc1cccc(C(F)(F)F)c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H49F3O5Si2/c1-28(2,3)39(7,8)37-22(19-35-21-13-11-12-20(16-21)30(31,32)33)14-15-23-24-17-27(34)36-25(23)18-26(24)38-40(9,10)29(4,5)6/h11-16,22-27,34H,17-19H2,1-10H3/b15-14+/t22-,23?,24?,25?,26?,27?/m0/s1
InChIKeyNRVHSMCLFGNBAM-MVQVYLRHSA-N
XLogP8.16
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.88
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3aR,4R,5R,6aS)-hexahydro-4-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]-2H-cyclopenta[b]furan-2,5-diol
CID 58700563
(1R,3S,4R,5R)-4-((1,3-dioxolan-2-yl)methyl)-5-((R,E)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)cyclopentane-1,3-diol
CID 155818504
(1S,3R,5R)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-[(Z)-7-propan-2-yloxyhept-2-enyl]cyclopentane-1,3-diol
CID 163651372
(1R,5R,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-one
CID 11342424
2-Oxabicyclo[3.2.1]octan-3-ol, 6-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-8-[(1E,3R)-3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]-, (1R,5R,6S,8R)-
CID 134990303
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 134990693
(4R)-4-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 127054488
(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 12042331
(3aR,4R,5R,6aS)-4-[(3R)-3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 12115187
(3aR,4R,5R,6aS)-4-[(E)-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 14633418
(3aR,4R,5R,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 21079527
4-[3-Fluoro-4-(3-(trifluoromethyl)phenoxy)butyl]-5-(tetrahydropyran-2-yloxy)-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 23448293

Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-8-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-8-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol (CID 59905095) is 6-[tert-butyl(dimethyl)silyl]oxy-8-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]oxy-8-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]oxy-8-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol is CC(C)(C)[Si](C)(C)OC1CC2OC(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 6-[tert-butyl(dimethyl)silyl]oxy-8-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol?
The InChIKey is NRVHSMCLFGNBAM-MVQVYLRHSA-N. The full InChI is InChI=1S/C30H49F3O5Si2/c1-28(2,3)39(7,8)37-22(19-35-21-13-11-12-20(16-21)30(31,32)33)14-15-23-24-17-27(34)36-25(23)18-26(24)38-40(9,10)29(4,5)6/h11-16,22-27,34H,17-19H2,1-10H3/b15-14+/t22-,23?,24?,25?,26?,27?/m0/s1.
What are the key properties of 6-[tert-butyl(dimethyl)silyl]oxy-8-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol?
6-[tert-butyl(dimethyl)silyl]oxy-8-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol has a molecular weight of 602.88 g/mol, XLogP of 8.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(dimethyl)silyl]oxy-8-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 59905095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).