(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal

C22H38O3Si — CID 134922793

IUPAC(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal
SMILESC[C@H](CC=O)[C@@H](CCCCOCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O3Si/c1-19(15-16-23)21(25-26(5,6)22(2,3)4)14-10-11-17-24-18-20-12-8-7-9-13-20/h7-9,12-13,16,19,21H,10-11,14-15,17-18H2,1-6H3/t19-,21-/m1/s1
InChIKeyZRDUGRDAYOYASJ-TZIWHRDSSA-N
MW378.63 g/mol
LogP5.99
Rot. Bonds12

About (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal

(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal (PubChem CID 134922793) has the molecular formula C22H38O3Si and a molecular weight of 378.63 g/mol. Its IUPAC name is (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal.

Molecular Properties

Compound Name(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal
PubChem CID134922793
Molecular FormulaC22H38O3Si
Molecular Weight378.63 g/mol
Exact Mass378.26
IUPAC Name(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal
SMILESC[C@H](CC=O)[C@@H](CCCCOCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O3Si/c1-19(15-16-23)21(25-26(5,6)22(2,3)4)14-10-11-17-24-18-20-12-8-7-9-13-20/h7-9,12-13,16,19,21H,10-11,14-15,17-18H2,1-6H3/t19-,21-/m1/s1
InChIKeyZRDUGRDAYOYASJ-TZIWHRDSSA-N
XLogP5.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 55.99
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

Tetradecanal, 3-(phenylmethoxy)-, (3R)-
CID 10925205
2-[2-(tert-Butyl-dimethyl-silanyloxy)-2-(2-iodo-phenyl)-ethyl]-5-methyl-cyclohept-4-enone
CID 10005555
3-(3-(Benzyloxy)-1-octenyl)-2-(3-(trimethylsilyl)-2-propynyl)cyclopentanone
CID 5469504
(2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid
CID 14610785
3-Phenyl-3-(4-trimethylsilylbut-2-ynoxy)propanal
CID 101412812
(1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde
CID 134878258
(2S,3S,5R)-5-(benzyloxy)-3-((tert-butyldimethylsilyl)oxy)-2-hexylhexadecanoic acid
CID 10348166
(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanal
CID 11067249
(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 11717284
3-((tert-Butyldimethylsilyl)oxy)-3-phenylpropanal
CID 14734748
(7R,9R)-9-methyl-10-phenylmethoxy-7-triethylsilyloxydec-1-en-3-one
CID 46176723
(3R,4S)-3-methyl-6-phenyl-4-phenylmethoxyhexanal
CID 117661019

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal?
The IUPAC name of (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal (CID 134922793) is (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal.
What is the SMILES notation for (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal?
The canonical SMILES for (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal is C[C@H](CC=O)[C@@H](CCCCOCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal?
The InChIKey is ZRDUGRDAYOYASJ-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H38O3Si/c1-19(15-16-23)21(25-26(5,6)22(2,3)4)14-10-11-17-24-18-20-12-8-7-9-13-20/h7-9,12-13,16,19,21H,10-11,14-15,17-18H2,1-6H3/t19-,21-/m1/s1.
What are the key properties of (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal?
(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal has a molecular weight of 378.63 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal is sourced from PubChem (CID 134922793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).