(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,1,1-trifluoro-6-phenylmethoxyhexan-2-ol

C25H45F3O4Si2 — CID 139682000

IUPAC(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,1,1-trifluoro-6-phenylmethoxyhexan-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]([C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C)[C@H](O)C(F)(F)F
InChIInChI=1S/C25H45F3O4Si2/c1-23(2,3)33(7,8)31-20(16-17-30-18-19-14-12-11-13-15-19)21(22(29)25(26,27)28)32-34(9,10)24(4,5)6/h11-15,20-22,29H,16-18H2,1-10H3/t20-,21+,22-/m0/s1
InChIKeyUSYACRZWUAPYRD-BDTNDASRSA-N
MW522.80 g/mol
LogP7.30
Rot. Bonds11

About (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,1,1-trifluoro-6-phenylmethoxyhexan-2-ol

(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,1,1-trifluoro-6-phenylmethoxyhexan-2-ol (PubChem CID 139682000) has the molecular formula C25H45F3O4Si2 and a molecular weight of 522.80 g/mol. Its IUPAC name is (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,1,1-trifluoro-6-phenylmethoxyhexan-2-ol.

Molecular Properties

Compound Name(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,1,1-trifluoro-6-phenylmethoxyhexan-2-ol
PubChem CID139682000
Molecular FormulaC25H45F3O4Si2
Molecular Weight522.80 g/mol
Exact Mass522.28
IUPAC Name(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,1,1-trifluoro-6-phenylmethoxyhexan-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]([C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C)[C@H](O)C(F)(F)F
InChIInChI=1S/C25H45F3O4Si2/c1-23(2,3)33(7,8)31-20(16-17-30-18-19-14-12-11-13-15-19)21(22(29)25(26,27)28)32-34(9,10)24(4,5)6/h11-15,20-22,29H,16-18H2,1-10H3/t20-,21+,22-/m0/s1
InChIKeyUSYACRZWUAPYRD-BDTNDASRSA-N
XLogP7.30
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.80
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,1,1-trifluoro-6-phenylmethoxyhexan-2-ol
CID 139682002
[(E,4R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyl-9-phenylmethoxynon-2-enoxy]-tert-butyl-dimethylsilane
CID 11763772
tert-butyl-dimethyl-(5-phenylmethoxypent-1-en-3-yloxy)silane
CID 174283029
1,17-bis(phenylmethoxy)heptadecan-9-yloxy-tert-butyl-dimethylsilane
CID 66710987
(4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal
CID 11081542
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
(3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol
CID 102445359
(3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol
CID 46910423
tert-butyl-[(2S)-1-fluoro-3-phenylmethoxypropan-2-yl]oxy-dimethylsilane
CID 140735332
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentan-2-ol
CID 67144308
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal
CID 51041198
(3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol
CID 134970527

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,1,1-trifluoro-6-phenylmethoxyhexan-2-ol?
The IUPAC name of (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,1,1-trifluoro-6-phenylmethoxyhexan-2-ol (CID 139682000) is (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,1,1-trifluoro-6-phenylmethoxyhexan-2-ol.
What is the SMILES notation for (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,1,1-trifluoro-6-phenylmethoxyhexan-2-ol?
The canonical SMILES for (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,1,1-trifluoro-6-phenylmethoxyhexan-2-ol is CC(C)(C)[Si](C)(C)O[C@H]([C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C)[C@H](O)C(F)(F)F.
What is the InChIKey of (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,1,1-trifluoro-6-phenylmethoxyhexan-2-ol?
The InChIKey is USYACRZWUAPYRD-BDTNDASRSA-N. The full InChI is InChI=1S/C25H45F3O4Si2/c1-23(2,3)33(7,8)31-20(16-17-30-18-19-14-12-11-13-15-19)21(22(29)25(26,27)28)32-34(9,10)24(4,5)6/h11-15,20-22,29H,16-18H2,1-10H3/t20-,21+,22-/m0/s1.
What are the key properties of (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,1,1-trifluoro-6-phenylmethoxyhexan-2-ol?
(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,1,1-trifluoro-6-phenylmethoxyhexan-2-ol has a molecular weight of 522.80 g/mol, XLogP of 7.30, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,1,1-trifluoro-6-phenylmethoxyhexan-2-ol is sourced from PubChem (CID 139682000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).