(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-oxo-9-phenylnonanal

C23H38O3Si — CID 139258405

IUPAC(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-oxo-9-phenylnonanal
SMILESCC(C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCC(=O)CCc1ccccc1
InChIInChI=1S/C23H38O3Si/c1-18(13-15-21(25)16-14-20-11-9-8-10-12-20)22(19(2)17-24)26-27(6,7)23(3,4)5/h8-12,17-19,22H,13-16H2,1-7H3/t18-,19?,22+/m1/s1
InChIKeyBTINJENXWFNRDF-VWIBBUNHSA-N
MW390.64 g/mol
LogP5.83
Rot. Bonds11

About (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-oxo-9-phenylnonanal

(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-oxo-9-phenylnonanal (PubChem CID 139258405) has the molecular formula C23H38O3Si and a molecular weight of 390.64 g/mol. Its IUPAC name is (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-oxo-9-phenylnonanal.

Molecular Properties

Compound Name(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-oxo-9-phenylnonanal
PubChem CID139258405
Molecular FormulaC23H38O3Si
Molecular Weight390.64 g/mol
Exact Mass390.26
IUPAC Name(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-oxo-9-phenylnonanal
SMILESCC(C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCC(=O)CCc1ccccc1
InChIInChI=1S/C23H38O3Si/c1-18(13-15-21(25)16-14-20-11-9-8-10-12-20)22(19(2)17-24)26-27(6,7)23(3,4)5/h8-12,17-19,22H,13-16H2,1-7H3/t18-,19?,22+/m1/s1
InChIKeyBTINJENXWFNRDF-VWIBBUNHSA-N
XLogP5.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.64
LogP ≤ 55.83
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

(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylpentanal
CID 53259150
tert-butyl-dimethyl-[(2S)-3-methylidene-5-phenylpentan-2-yl]oxysilane
CID 101349147
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentan-3-ol
CID 57308546
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentan-2-ol
CID 67144308
(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(3-phenylpropanoyl)azetidin-2-one
CID 44550582
(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-(2-phenylethyl)pent-4-en-1-one
CID 134979384
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 177467980
(2R,3R,4S)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxopentanal
CID 101354502
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-1-ol
CID 139246891
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one
CID 101209372
(2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid
CID 70085517

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-oxo-9-phenylnonanal?
The IUPAC name of (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-oxo-9-phenylnonanal (CID 139258405) is (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-oxo-9-phenylnonanal.
What is the SMILES notation for (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-oxo-9-phenylnonanal?
The canonical SMILES for (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-oxo-9-phenylnonanal is CC(C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCC(=O)CCc1ccccc1.
What is the InChIKey of (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-oxo-9-phenylnonanal?
The InChIKey is BTINJENXWFNRDF-VWIBBUNHSA-N. The full InChI is InChI=1S/C23H38O3Si/c1-18(13-15-21(25)16-14-20-11-9-8-10-12-20)22(19(2)17-24)26-27(6,7)23(3,4)5/h8-12,17-19,22H,13-16H2,1-7H3/t18-,19?,22+/m1/s1.
What are the key properties of (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-oxo-9-phenylnonanal?
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-oxo-9-phenylnonanal has a molecular weight of 390.64 g/mol, XLogP of 5.83, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-oxo-9-phenylnonanal is sourced from PubChem (CID 139258405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).