(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

C30H47F3O5Si2 — CID 11342424

IUPAC(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
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H47F3O5Si2/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/h11-16,22-26H,17-19H2,1-10H3/b15-14+/t22-,23-,24-,25-,26+/m1/s1
InChIKeyAEQQIUAEOTUXHF-LUEBHGEKSA-N
MW600.87 g/mol
LogP8.37
Rot. Bonds9

About (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

(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 (PubChem CID 11342424) has the molecular formula C30H47F3O5Si2 and a molecular weight of 600.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11342424
Molecular FormulaC30H47F3O5Si2
Molecular Weight600.87 g/mol
Exact Mass600.29
IUPAC Name(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
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H47F3O5Si2/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/h11-16,22-26H,17-19H2,1-10H3/b15-14+/t22-,23-,24-,25-,26+/m1/s1
InChIKeyAEQQIUAEOTUXHF-LUEBHGEKSA-N
XLogP8.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.87
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[Si](C)(C)O[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is AEQQIUAEOTUXHF-LUEBHGEKSA-N. The full InChI is InChI=1S/C30H47F3O5Si2/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/h11-16,22-26H,17-19H2,1-10H3/b15-14+/t22-,23-,24-,25-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 600.87 g/mol, XLogP of 8.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11342424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).