[(3S)-8-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl] 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate

C18H30F6O4Si — CID 134889507

IUPAC[(3S)-8-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl] 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate
SMILESC=C[C@H](CCCCCO[Si](C)(C)C(C)(C)C)OC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H30F6O4Si/c1-7-13(11-9-8-10-12-26-29(5,6)16(2,3)4)27-15(25)28-14(17(19,20)21)18(22,23)24/h7,13-14H,1,8-12H2,2-6H3/t13-/m1/s1
InChIKeyOGIPHVXPXZJUED-CYBMUJFWSA-N
MW452.51 g/mol
LogP6.77
Rot. Bonds10

About [(3S)-8-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl] 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate

[(3S)-8-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl] 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate (PubChem CID 134889507) has the molecular formula C18H30F6O4Si and a molecular weight of 452.51 g/mol. Its IUPAC name is [(3S)-8-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl] 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate.

Molecular Properties

Compound Name[(3S)-8-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl] 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate
PubChem CID134889507
Molecular FormulaC18H30F6O4Si
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name[(3S)-8-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl] 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate
SMILESC=C[C@H](CCCCCO[Si](C)(C)C(C)(C)C)OC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H30F6O4Si/c1-7-13(11-9-8-10-12-26-29(5,6)16(2,3)4)27-15(25)28-14(17(19,20)21)18(22,23)24/h7,13-14H,1,8-12H2,2-6H3/t13-/m1/s1
InChIKeyOGIPHVXPXZJUED-CYBMUJFWSA-N
XLogP6.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-dodec-1-en-3-yl] 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate
CID 134889383
Dodec-1-en-3-yl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate
CID 101251049
8-[Tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate
CID 101251054
tert-butyl [(3R)-8-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl] carbonate
CID 101350385

Frequently Asked Questions

What is the IUPAC name of [(3S)-8-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl] 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate?
The IUPAC name of [(3S)-8-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl] 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate (CID 134889507) is [(3S)-8-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl] 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate.
What is the SMILES notation for [(3S)-8-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl] 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate?
The canonical SMILES for [(3S)-8-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl] 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate is C=C[C@H](CCCCCO[Si](C)(C)C(C)(C)C)OC(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(3S)-8-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl] 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate?
The InChIKey is OGIPHVXPXZJUED-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H30F6O4Si/c1-7-13(11-9-8-10-12-26-29(5,6)16(2,3)4)27-15(25)28-14(17(19,20)21)18(22,23)24/h7,13-14H,1,8-12H2,2-6H3/t13-/m1/s1.
What are the key properties of [(3S)-8-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl] 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate?
[(3S)-8-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl] 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate has a molecular weight of 452.51 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-8-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl] 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate is sourced from PubChem (CID 134889507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).