(3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6,6,6-trifluorohexane-1,5-diol

C18H39F3O4Si2 — CID 139681997

IUPAC(3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6,6,6-trifluorohexane-1,5-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H]([C@H](CCO)O[Si](C)(C)C(C)(C)C)[C@H](O)C(F)(F)F
InChIInChI=1S/C18H39F3O4Si2/c1-16(2,3)26(7,8)24-13(11-12-22)14(15(23)18(19,20)21)25-27(9,10)17(4,5)6/h13-15,22-23H,11-12H2,1-10H3/t13-,14+,15-/m0/s1
InChIKeyTVQYJVHWSCLHFX-ZNMIVQPWSA-N
MW432.67 g/mol
LogP5.07
Rot. Bonds8

About (3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6,6,6-trifluorohexane-1,5-diol

(3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6,6,6-trifluorohexane-1,5-diol (PubChem CID 139681997) has the molecular formula C18H39F3O4Si2 and a molecular weight of 432.67 g/mol. Its IUPAC name is (3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6,6,6-trifluorohexane-1,5-diol.

Molecular Properties

Compound Name(3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6,6,6-trifluorohexane-1,5-diol
PubChem CID139681997
Molecular FormulaC18H39F3O4Si2
Molecular Weight432.67 g/mol
Exact Mass432.23
IUPAC Name(3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6,6,6-trifluorohexane-1,5-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H]([C@H](CCO)O[Si](C)(C)C(C)(C)C)[C@H](O)C(F)(F)F
InChIInChI=1S/C18H39F3O4Si2/c1-16(2,3)26(7,8)24-13(11-12-22)14(15(23)18(19,20)21)25-27(9,10)17(4,5)6/h13-15,22-23H,11-12H2,1-10H3/t13-,14+,15-/m0/s1
InChIKeyTVQYJVHWSCLHFX-ZNMIVQPWSA-N
XLogP5.07
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.67
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6,6,6-trifluorohexane-1,5-diol
CID 139682001
(3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6,6,6-trifluorohexane-1,5-diol
CID 139682003
Hexatrimethylsilyl mannitol
CID 129674259
(2S,4S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentane-2,4-diol
CID 135016182
(3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]heptane-1,3-diol
CID 139249867
(2R,3R,5R)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6,6,6-trifluorohexan-1-ol
CID 11570237
(2S,5S)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]hexane-2,5-diol
CID 14782111
(2R,3R,4R,5R)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]hexane-2,3,4,5-tetrol
CID 11486689
2,6-Bis[[tert-butyl(dimethyl)silyl]oxy]hexan-1-ol
CID 23194949
(2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]hexan-1-ol
CID 57230096
(2R,3R,4S)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]pentan-1-ol
CID 58017690
(2R,3S,4S)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]pentan-1-ol
CID 58662823

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6,6,6-trifluorohexane-1,5-diol?
The IUPAC name of (3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6,6,6-trifluorohexane-1,5-diol (CID 139681997) is (3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6,6,6-trifluorohexane-1,5-diol.
What is the SMILES notation for (3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6,6,6-trifluorohexane-1,5-diol?
The canonical SMILES for (3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6,6,6-trifluorohexane-1,5-diol is CC(C)(C)[Si](C)(C)O[C@H]([C@H](CCO)O[Si](C)(C)C(C)(C)C)[C@H](O)C(F)(F)F.
What is the InChIKey of (3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6,6,6-trifluorohexane-1,5-diol?
The InChIKey is TVQYJVHWSCLHFX-ZNMIVQPWSA-N. The full InChI is InChI=1S/C18H39F3O4Si2/c1-16(2,3)26(7,8)24-13(11-12-22)14(15(23)18(19,20)21)25-27(9,10)17(4,5)6/h13-15,22-23H,11-12H2,1-10H3/t13-,14+,15-/m0/s1.
What are the key properties of (3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6,6,6-trifluorohexane-1,5-diol?
(3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6,6,6-trifluorohexane-1,5-diol has a molecular weight of 432.67 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6,6,6-trifluorohexane-1,5-diol is sourced from PubChem (CID 139681997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).