(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)tetradecanal

C22H46O4Si — CID 71479563

IUPAC(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)tetradecanal
SMILESCCCCCCCCC[C@@H](C[C@H](CC=O)OCOC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O4Si/c1-8-9-10-11-12-13-14-15-21(26-27(6,7)22(2,3)4)18-20(16-17-23)25-19-24-5/h17,20-21H,8-16,18-19H2,1-7H3/t20-,21-/m0/s1
InChIKeyCTLVDTMHVMHITK-SFTDATJTSA-N
MW402.69 g/mol
LogP6.49
Rot. Bonds17

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

(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)tetradecanal (PubChem CID 71479563) has the molecular formula C22H46O4Si and a molecular weight of 402.69 g/mol. Its IUPAC name is (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)tetradecanal.

Molecular Properties

Compound Name(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)tetradecanal
PubChem CID71479563
Molecular FormulaC22H46O4Si
Molecular Weight402.69 g/mol
Exact Mass402.32
IUPAC Name(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)tetradecanal
SMILESCCCCCCCCC[C@@H](C[C@H](CC=O)OCOC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O4Si/c1-8-9-10-11-12-13-14-15-21(26-27(6,7)22(2,3)4)18-20(16-17-23)25-19-24-5/h17,20-21H,8-16,18-19H2,1-7H3/t20-,21-/m0/s1
InChIKeyCTLVDTMHVMHITK-SFTDATJTSA-N
XLogP6.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.69
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R,5R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyoctanal
CID 11988980
(2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal
CID 14603948
2-[(2R,4R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetaldehyde
CID 44208039
(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]octadecanal
CID 46180568
2-((2R,4S,6S)-6-((2S,4S)-2,4-bis(Methoxymethoxy)pentyl)-4-((tert-butyldimethylsilyl)oxy)tetrahydro-2H-pyran-2-yl)acetaldehyde
CID 145864778
(2S,3S,4S,5S,6S)-3-(methoxymethoxy)-2,4,6-trimethyl-5-triethylsilyloxyheptanedial
CID 10089944
(4R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal
CID 10592730
(3S,5S,8S)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]docosanal
CID 11170042
(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal
CID 11174969
2-[(4R,6R)-2,2-dimethyl-6-[4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxan-4-yl]acetaldehyde
CID 11200031
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]propanal
CID 11234125
CID 11296321
CID 11296321

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)tetradecanal?
The IUPAC name of (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)tetradecanal (CID 71479563) is (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)tetradecanal.
What is the SMILES notation for (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)tetradecanal?
The canonical SMILES for (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)tetradecanal is CCCCCCCCC[C@@H](C[C@H](CC=O)OCOC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)tetradecanal?
The InChIKey is CTLVDTMHVMHITK-SFTDATJTSA-N. The full InChI is InChI=1S/C22H46O4Si/c1-8-9-10-11-12-13-14-15-21(26-27(6,7)22(2,3)4)18-20(16-17-23)25-19-24-5/h17,20-21H,8-16,18-19H2,1-7H3/t20-,21-/m0/s1.
What are the key properties of (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)tetradecanal?
(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)tetradecanal has a molecular weight of 402.69 g/mol, XLogP of 6.49, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)tetradecanal is sourced from PubChem (CID 71479563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).