(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]octadecanal

C30H64O3Si2 — CID 46180568

IUPAC(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]octadecanal
SMILESCCCCCCCCCCCCC[C@H](C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H64O3Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-27(32-34(8,9)29(2,3)4)26-28(24-25-31)33-35(10,11)30(5,6)7/h25,27-28H,12-24,26H2,1-11H3/t27-,28-/m1/s1
InChIKeyNHZDGYIVMPACSF-VSGBNLITSA-N
MW529.01 g/mol
LogP10.45
Rot. Bonds20

About (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]octadecanal

(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]octadecanal (PubChem CID 46180568) has the molecular formula C30H64O3Si2 and a molecular weight of 529.01 g/mol. Its IUPAC name is (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]octadecanal.

Molecular Properties

Compound Name(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]octadecanal
PubChem CID46180568
Molecular FormulaC30H64O3Si2
Molecular Weight529.01 g/mol
Exact Mass528.44
IUPAC Name(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]octadecanal
SMILESCCCCCCCCCCCCC[C@H](C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H64O3Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-27(32-34(8,9)29(2,3)4)26-28(24-25-31)33-35(10,11)30(5,6)7/h25,27-28H,12-24,26H2,1-11H3/t27-,28-/m1/s1
InChIKeyNHZDGYIVMPACSF-VSGBNLITSA-N
XLogP10.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.01
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-3-(t-butyl-dimethylsiloxy)tetradecanal
CID 10893271
(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal
CID 11345944
(3S)-3-(((1,1-Dimethylethyl)dimethylsilyl)oxy)tetradecanal
CID 11580953
(3R)-3-[tert-butyl(dimethyl)silyl]oxydecanal
CID 10803167
(3R,5R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyoctanal
CID 11988980
(3S)-3-[tert-butyl(dimethyl)silyl]oxydecanal
CID 15308747
6-[Tert-butyl(dimethyl)silyl]oxy-10-oxoundecanal
CID 25111742
(3S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]octanal
CID 25257955
(2S,3S,4S,5R)-2,4-dimethyl-3-trimethylsilyloxy-5-tri(propan-2-yl)silyloxyoctanal
CID 134930905
(2R,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-trimethylsilyloxyoctanal
CID 134930906
(2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-trimethylsilyloxyoctanal
CID 134931168
(2R,3S,4S,5R)-2,4-dimethyl-3-trimethylsilyloxy-5-tri(propan-2-yl)silyloxyoctanal
CID 134931618

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]octadecanal?
The IUPAC name of (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]octadecanal (CID 46180568) is (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]octadecanal.
What is the SMILES notation for (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]octadecanal?
The canonical SMILES for (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]octadecanal is CCCCCCCCCCCCC[C@H](C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]octadecanal?
The InChIKey is NHZDGYIVMPACSF-VSGBNLITSA-N. The full InChI is InChI=1S/C30H64O3Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-27(32-34(8,9)29(2,3)4)26-28(24-25-31)33-35(10,11)30(5,6)7/h25,27-28H,12-24,26H2,1-11H3/t27-,28-/m1/s1.
What are the key properties of (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]octadecanal?
(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]octadecanal has a molecular weight of 529.01 g/mol, XLogP of 10.45, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]octadecanal is sourced from PubChem (CID 46180568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).