2,2,2-trifluoroethyl (E,4R,5R)-5-[(E,4R,5R)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoate

C38H45F9O9Si — CID 101448315

IUPAC2,2,2-trifluoroethyl (E,4R,5R)-5-[(E,4R,5R)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoate
SMILESC[C@@H](CC(=O)O[C@H]([C@@H](/C=C/C(=O)O[C@H]([C@@H](/C=C/C(=O)OCC(F)(F)F)OCc1ccccc1)C(F)(F)F)OCc1ccccc1)C(F)(F)F)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H45F9O9Si/c1-25(56-57(5,6)35(2,3)4)21-32(50)55-34(38(45,46)47)29(52-23-27-15-11-8-12-16-27)18-20-31(49)54-33(37(42,43)44)28(51-22-26-13-9-7-10-14-26)17-19-30(48)53-24-36(39,40)41/h7-20,25,28-29,33-34H,21-24H2,1-6H3/b19-17+,20-18+/t25-,28+,29+,33+,34+/m0/s1
InChIKeyCAYBOUYRXCZYHX-QPKSJEQZSA-N
MW844.84 g/mol
LogP9.12
Rot. Bonds19

About 2,2,2-trifluoroethyl (E,4R,5R)-5-[(E,4R,5R)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoate

2,2,2-trifluoroethyl (E,4R,5R)-5-[(E,4R,5R)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoate (PubChem CID 101448315) has the molecular formula C38H45F9O9Si and a molecular weight of 844.84 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (E,4R,5R)-5-[(E,4R,5R)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (E,4R,5R)-5-[(E,4R,5R)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoate
PubChem CID101448315
Molecular FormulaC38H45F9O9Si
Molecular Weight844.84 g/mol
Exact Mass844.27
IUPAC Name2,2,2-trifluoroethyl (E,4R,5R)-5-[(E,4R,5R)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoate
SMILESC[C@@H](CC(=O)O[C@H]([C@@H](/C=C/C(=O)O[C@H]([C@@H](/C=C/C(=O)OCC(F)(F)F)OCc1ccccc1)C(F)(F)F)OCc1ccccc1)C(F)(F)F)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H45F9O9Si/c1-25(56-57(5,6)35(2,3)4)21-32(50)55-34(38(45,46)47)29(52-23-27-15-11-8-12-16-27)18-20-31(49)54-33(37(42,43)44)28(51-22-26-13-9-7-10-14-26)17-19-30(48)53-24-36(39,40)41/h7-20,25,28-29,33-34H,21-24H2,1-6H3/b19-17+,20-18+/t25-,28+,29+,33+,34+/m0/s1
InChIKeyCAYBOUYRXCZYHX-QPKSJEQZSA-N
XLogP9.12
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.84
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoroethyl (E,4R,5R)-5-[(E,4R,5R)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoate with MolForge

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Related Compounds

2,2,2-trifluoroethyl (E,4R,5R)-6,6,6-trifluoro-4-phenylmethoxy-5-[(E,4R,5R)-6,6,6-trifluoro-5-(methoxymethoxy)-4-phenylmethoxyhex-2-enoyl]oxyhex-2-enoate
CID 101448314
[(2S)-4-methoxy-4-oxobutan-2-yl] (E,4R,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoyl]oxy-4-phenylmethoxyhex-2-enoate
CID 11093606
methyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoate
CID 25128686
methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate
CID 66572585
methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate
CID 71547180
tert-butyl-dimethyl-[(2S,3R)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333549
tert-butyl-dimethyl-[(2S,3S)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333550
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 176759089
(2S,4S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-7-phenylmethoxyoctan-4-ol
CID 101358520
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanal
CID 102255365
benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 141383140

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (E,4R,5R)-5-[(E,4R,5R)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoate?
The IUPAC name of 2,2,2-trifluoroethyl (E,4R,5R)-5-[(E,4R,5R)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoate (CID 101448315) is 2,2,2-trifluoroethyl (E,4R,5R)-5-[(E,4R,5R)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (E,4R,5R)-5-[(E,4R,5R)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl (E,4R,5R)-5-[(E,4R,5R)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoate is C[C@@H](CC(=O)O[C@H]([C@@H](/C=C/C(=O)O[C@H]([C@@H](/C=C/C(=O)OCC(F)(F)F)OCc1ccccc1)C(F)(F)F)OCc1ccccc1)C(F)(F)F)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2,2,2-trifluoroethyl (E,4R,5R)-5-[(E,4R,5R)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoate?
The InChIKey is CAYBOUYRXCZYHX-QPKSJEQZSA-N. The full InChI is InChI=1S/C38H45F9O9Si/c1-25(56-57(5,6)35(2,3)4)21-32(50)55-34(38(45,46)47)29(52-23-27-15-11-8-12-16-27)18-20-31(49)54-33(37(42,43)44)28(51-22-26-13-9-7-10-14-26)17-19-30(48)53-24-36(39,40)41/h7-20,25,28-29,33-34H,21-24H2,1-6H3/b19-17+,20-18+/t25-,28+,29+,33+,34+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (E,4R,5R)-5-[(E,4R,5R)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoate?
2,2,2-trifluoroethyl (E,4R,5R)-5-[(E,4R,5R)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoate has a molecular weight of 844.84 g/mol, XLogP of 9.12, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (E,4R,5R)-5-[(E,4R,5R)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoyl]oxy-6,6,6-trifluoro-4-phenylmethoxyhex-2-enoate is sourced from PubChem (CID 101448315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).