(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal

C20H34O3Si — CID 15000627

IUPAC(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
SMILESCC(C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C20H34O3Si/c1-16(13-21)19(23-24(6,7)20(3,4)5)17(2)14-22-15-18-11-9-8-10-12-18/h8-13,16-17,19H,14-15H2,1-7H3/t16?,17-,19+/m0/s1
InChIKeyAEEPIQVHLBMFBQ-WFTITGEASA-N
MW350.58 g/mol
LogP5.06
Rot. Bonds9

About (2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal

(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal (PubChem CID 15000627) has the molecular formula C20H34O3Si and a molecular weight of 350.58 g/mol. Its IUPAC name is (2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal.

Molecular Properties

Compound Name(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
PubChem CID15000627
Molecular FormulaC20H34O3Si
Molecular Weight350.58 g/mol
Exact Mass350.23
IUPAC Name(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
SMILESCC(C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C20H34O3Si/c1-16(13-21)19(23-24(6,7)20(3,4)5)17(2)14-22-15-18-11-9-8-10-12-18/h8-13,16-17,19H,14-15H2,1-7H3/t16?,17-,19+/m0/s1
InChIKeyAEEPIQVHLBMFBQ-WFTITGEASA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.58
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
(2R,3S,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 11738903
(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 12995469
tert-butyl-[(E,2S,3R,4S)-2,4-dimethyl-1-phenylmethoxy-7-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane
CID 102121767
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
(2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal
CID 54752965
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-oxo-9-phenylnonanal
CID 139258405
(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyhex-4-enal
CID 11727786
tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane
CID 16732701
(3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol
CID 11763383
tert-butyl-[(2S,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylmethoxypentan-3-yl]oxy-dimethylsilane
CID 11080355

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal?
The IUPAC name of (2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal (CID 15000627) is (2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal.
What is the SMILES notation for (2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal?
The canonical SMILES for (2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal is CC(C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COCc1ccccc1.
What is the InChIKey of (2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal?
The InChIKey is AEEPIQVHLBMFBQ-WFTITGEASA-N. The full InChI is InChI=1S/C20H34O3Si/c1-16(13-21)19(23-24(6,7)20(3,4)5)17(2)14-22-15-18-11-9-8-10-12-18/h8-13,16-17,19H,14-15H2,1-7H3/t16?,17-,19+/m0/s1.
What are the key properties of (2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal?
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal has a molecular weight of 350.58 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal is sourced from PubChem (CID 15000627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).