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

C30H49F3O5Si2 — CID 72592538

IUPAC6-[tert-butyl(dimethyl)silyl]oxy-8-[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)OC(C=CC1C2CC(O[Si](C)(C)C(C)(C)C)C1CC(O)O2)COc1cccc(C(F)(F)F)c1
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
InChIKeyNRVHSMCLFGNBAM-UHFFFAOYSA-N
MW602.88 g/mol
LogP8.16
Rot. Bonds9

About 6-[tert-butyl(dimethyl)silyl]oxy-8-[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-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol (PubChem CID 72592538) 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-[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-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol
PubChem CID72592538
Molecular FormulaC30H49F3O5Si2
Molecular Weight602.88 g/mol
Exact Mass602.31
IUPAC Name6-[tert-butyl(dimethyl)silyl]oxy-8-[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)OC(C=CC1C2CC(O[Si](C)(C)C(C)(C)C)C1CC(O)O2)COc1cccc(C(F)(F)F)c1
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
InChIKeyNRVHSMCLFGNBAM-UHFFFAOYSA-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'}

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

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Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-8-[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-[3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol (CID 72592538) is 6-[tert-butyl(dimethyl)silyl]oxy-8-[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-[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-[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)OC(C=CC1C2CC(O[Si](C)(C)C(C)(C)C)C1CC(O)O2)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]oxy-8-[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-UHFFFAOYSA-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.
What are the key properties of 6-[tert-butyl(dimethyl)silyl]oxy-8-[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-[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-[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 72592538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).