(3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-1-en-5-ol

C24H52O3Si2 — CID 134842206

IUPAC(3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-1-en-5-ol
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CCCCCCC
InChIInChI=1S/C24H52O3Si2/c1-13-15-16-17-18-19-20(25)22(27-29(11,12)24(6,7)8)21(14-2)26-28(9,10)23(3,4)5/h14,20-22,25H,2,13,15-19H2,1,3-12H3/t20-,21+,22-/m1/s1
InChIKeyFCQPGUJDYBKSEX-BHIFYINESA-N
MW444.85 g/mol
LogP7.67
Rot. Bonds13

About (3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-1-en-5-ol

(3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-1-en-5-ol (PubChem CID 134842206) has the molecular formula C24H52O3Si2 and a molecular weight of 444.85 g/mol. Its IUPAC name is (3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-1-en-5-ol.

Molecular Properties

Compound Name(3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-1-en-5-ol
PubChem CID134842206
Molecular FormulaC24H52O3Si2
Molecular Weight444.85 g/mol
Exact Mass444.35
IUPAC Name(3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-1-en-5-ol
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CCCCCCC
InChIInChI=1S/C24H52O3Si2/c1-13-15-16-17-18-19-20(25)22(27-29(11,12)24(6,7)8)21(14-2)26-28(9,10)23(3,4)5/h14,20-22,25H,2,13,15-19H2,1,3-12H3/t20-,21+,22-/m1/s1
InChIKeyFCQPGUJDYBKSEX-BHIFYINESA-N
XLogP7.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.85
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-1-en-5-ol?
The IUPAC name of (3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-1-en-5-ol (CID 134842206) is (3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-1-en-5-ol.
What is the SMILES notation for (3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-1-en-5-ol?
The canonical SMILES for (3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-1-en-5-ol is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CCCCCCC.
What is the InChIKey of (3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-1-en-5-ol?
The InChIKey is FCQPGUJDYBKSEX-BHIFYINESA-N. The full InChI is InChI=1S/C24H52O3Si2/c1-13-15-16-17-18-19-20(25)22(27-29(11,12)24(6,7)8)21(14-2)26-28(9,10)23(3,4)5/h14,20-22,25H,2,13,15-19H2,1,3-12H3/t20-,21+,22-/m1/s1.
What are the key properties of (3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-1-en-5-ol?
(3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-1-en-5-ol has a molecular weight of 444.85 g/mol, XLogP of 7.67, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-1-en-5-ol is sourced from PubChem (CID 134842206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).