(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal

C20H34O4Si — CID 134972578

IUPAC(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal
SMILESCOc1ccc(COC[C@@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C20H34O4Si/c1-16(14-23-15-17-8-10-18(22-5)11-9-17)19(12-13-21)24-25(6,7)20(2,3)4/h8-11,13,16,19H,12,14-15H2,1-7H3/t16-,19+/m1/s1
InChIKeyAGXLSIFJXFPXBK-APWZRJJASA-N
MW366.57 g/mol
LogP4.83
Rot. Bonds10

About (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal

(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal (PubChem CID 134972578) has the molecular formula C20H34O4Si and a molecular weight of 366.57 g/mol. Its IUPAC name is (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal.

Molecular Properties

Compound Name(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal
PubChem CID134972578
Molecular FormulaC20H34O4Si
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal
SMILESCOc1ccc(COC[C@@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C20H34O4Si/c1-16(14-23-15-17-8-10-18(22-5)11-9-17)19(12-13-21)24-25(6,7)20(2,3)4/h8-11,13,16,19H,12,14-15H2,1-7H3/t16-,19+/m1/s1
InChIKeyAGXLSIFJXFPXBK-APWZRJJASA-N
XLogP4.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 177467980
3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 58762106
3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentanal
CID 20725796
tert-butyl-[(2R,3S,4S)-1-iodo-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentan-3-yl]oxy-dimethylsilane
CID 11329357
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]hexanal
CID 101366005
tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane
CID 16732701
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol
CID 134841574
tert-butyl-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-[(2R)-oxiran-2-yl]ethoxy]-dimethylsilane
CID 11393604
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
(2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide
CID 101199274

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal?
The IUPAC name of (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal (CID 134972578) is (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal.
What is the SMILES notation for (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal?
The canonical SMILES for (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal is COc1ccc(COC[C@@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal?
The InChIKey is AGXLSIFJXFPXBK-APWZRJJASA-N. The full InChI is InChI=1S/C20H34O4Si/c1-16(14-23-15-17-8-10-18(22-5)11-9-17)19(12-13-21)24-25(6,7)20(2,3)4/h8-11,13,16,19H,12,14-15H2,1-7H3/t16-,19+/m1/s1.
What are the key properties of (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal?
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal has a molecular weight of 366.57 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal is sourced from PubChem (CID 134972578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).