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

C25H34O5Si — CID 11154956

IUPAC(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4-methoxyphenyl)-5-oxopentanal
SMILESCOc1ccc(C(=O)C[C@@H](c2ccc(OC)cc2)[C@@H](C=O)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C25H34O5Si/c1-25(2,3)31(6,7)30-24(17-26)22(18-8-12-20(28-4)13-9-18)16-23(27)19-10-14-21(29-5)15-11-19/h8-15,17,22,24H,16H2,1-7H3/t22-,24+/m0/s1
InChIKeySHXGLGHBMUGHOS-LADGPHEKSA-N
MW442.63 g/mol
LogP5.65
Rot. Bonds10

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

(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4-methoxyphenyl)-5-oxopentanal (PubChem CID 11154956) has the molecular formula C25H34O5Si and a molecular weight of 442.63 g/mol. Its IUPAC name is (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4-methoxyphenyl)-5-oxopentanal.

Molecular Properties

Compound Name(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4-methoxyphenyl)-5-oxopentanal
PubChem CID11154956
Molecular FormulaC25H34O5Si
Molecular Weight442.63 g/mol
Exact Mass442.22
IUPAC Name(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4-methoxyphenyl)-5-oxopentanal
SMILESCOc1ccc(C(=O)C[C@@H](c2ccc(OC)cc2)[C@@H](C=O)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C25H34O5Si/c1-25(2,3)31(6,7)30-24(17-26)22(18-8-12-20(28-4)13-9-18)16-23(27)19-10-14-21(29-5)15-11-19/h8-15,17,22,24H,16H2,1-7H3/t22-,24+/m0/s1
InChIKeySHXGLGHBMUGHOS-LADGPHEKSA-N
XLogP5.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-5-oxo-2,3-diphenylpentanoic acid
CID 11111556
3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 22934308
(E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one
CID 101376484
methyl (2S,3S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)propanoate
CID 122377254
(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-one
CID 101444869
tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate
CID 87428032
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-phenylpropanoate
CID 11596486
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)pent-2-enoate
CID 11703319
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxyphenyl)iminobutanoate
CID 10937422
tert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate
CID 73073742
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)pentan-1-ol
CID 11631217

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4-methoxyphenyl)-5-oxopentanal?
The IUPAC name of (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4-methoxyphenyl)-5-oxopentanal (CID 11154956) is (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4-methoxyphenyl)-5-oxopentanal.
What is the SMILES notation for (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4-methoxyphenyl)-5-oxopentanal?
The canonical SMILES for (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4-methoxyphenyl)-5-oxopentanal is COc1ccc(C(=O)C[C@@H](c2ccc(OC)cc2)[C@@H](C=O)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4-methoxyphenyl)-5-oxopentanal?
The InChIKey is SHXGLGHBMUGHOS-LADGPHEKSA-N. The full InChI is InChI=1S/C25H34O5Si/c1-25(2,3)31(6,7)30-24(17-26)22(18-8-12-20(28-4)13-9-18)16-23(27)19-10-14-21(29-5)15-11-19/h8-15,17,22,24H,16H2,1-7H3/t22-,24+/m0/s1.
What are the key properties of (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4-methoxyphenyl)-5-oxopentanal?
(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4-methoxyphenyl)-5-oxopentanal has a molecular weight of 442.63 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3,5-bis(4-methoxyphenyl)-5-oxopentanal is sourced from PubChem (CID 11154956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).