2-[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methylhexyl]-1,3-oxazole-4-carbaldehyde

C25H39NO5Si — CID 71490748

IUPAC2-[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methylhexyl]-1,3-oxazole-4-carbaldehyde
SMILESCC[C@@H](OCc1ccc(OC)cc1)[C@@H](C)[C@H](Cc1nc(C=O)co1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H39NO5Si/c1-9-22(29-16-19-10-12-21(28-6)13-11-19)18(2)23(31-32(7,8)25(3,4)5)14-24-26-20(15-27)17-30-24/h10-13,15,17-18,22-23H,9,14,16H2,1-8H3/t18-,22-,23+/m1/s1
InChIKeyGHNLXOHVEVLDMZ-YSZBQJHXSA-N
MW461.68 g/mol
LogP6.06
Rot. Bonds12

About 2-[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methylhexyl]-1,3-oxazole-4-carbaldehyde

2-[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methylhexyl]-1,3-oxazole-4-carbaldehyde (PubChem CID 71490748) has the molecular formula C25H39NO5Si and a molecular weight of 461.68 g/mol. Its IUPAC name is 2-[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methylhexyl]-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methylhexyl]-1,3-oxazole-4-carbaldehyde
PubChem CID71490748
Molecular FormulaC25H39NO5Si
Molecular Weight461.68 g/mol
Exact Mass461.26
IUPAC Name2-[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methylhexyl]-1,3-oxazole-4-carbaldehyde
SMILESCC[C@@H](OCc1ccc(OC)cc1)[C@@H](C)[C@H](Cc1nc(C=O)co1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H39NO5Si/c1-9-22(29-16-19-10-12-21(28-6)13-11-19)18(2)23(31-32(7,8)25(3,4)5)14-24-26-20(15-27)17-30-24/h10-13,15,17-18,22-23H,9,14,16H2,1-8H3/t18-,22-,23+/m1/s1
InChIKeyGHNLXOHVEVLDMZ-YSZBQJHXSA-N
XLogP6.06
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.68
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(E)-2-iodoethenyl]-1,3-oxazol-2-yl]-3-methylhexan-2-yl]oxy-dimethylsilane
CID 56964930
tert-butyl-[(2R,3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-3-yl]oxy-dimethylsilane
CID 16754070
(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
CID 59015200
2-[(4-methoxyphenyl)methoxymethyl]-1,3-oxazole-4-carbaldehyde
CID 10944748
tert-butyl-[(Z,1R,2R,3S,4R)-1-ethyl-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-5-trimethylsilyloxyhept-5-enoxy]-dimethylsilane
CID 11827311
(E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol
CID 53309488
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal
CID 134972578
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanal
CID 102255365
(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal
CID 11750897
(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
(4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal
CID 139249779

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methylhexyl]-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methylhexyl]-1,3-oxazole-4-carbaldehyde (CID 71490748) is 2-[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methylhexyl]-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methylhexyl]-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methylhexyl]-1,3-oxazole-4-carbaldehyde is CC[C@@H](OCc1ccc(OC)cc1)[C@@H](C)[C@H](Cc1nc(C=O)co1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methylhexyl]-1,3-oxazole-4-carbaldehyde?
The InChIKey is GHNLXOHVEVLDMZ-YSZBQJHXSA-N. The full InChI is InChI=1S/C25H39NO5Si/c1-9-22(29-16-19-10-12-21(28-6)13-11-19)18(2)23(31-32(7,8)25(3,4)5)14-24-26-20(15-27)17-30-24/h10-13,15,17-18,22-23H,9,14,16H2,1-8H3/t18-,22-,23+/m1/s1.
What are the key properties of 2-[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methylhexyl]-1,3-oxazole-4-carbaldehyde?
2-[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methylhexyl]-1,3-oxazole-4-carbaldehyde has a molecular weight of 461.68 g/mol, XLogP of 6.06, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methylhexyl]-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 71490748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).