(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]propanal

C24H31NO3Si — CID 10386808

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]propanal
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CC=O)C1=NO[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C24H31NO3Si/c1-24(2,3)29(4,5)28-20(16-17-26)22-21(18-12-8-6-9-13-18)23(27-25-22)19-14-10-7-11-15-19/h6-15,17,20-21,23H,16H2,1-5H3/t20-,21-,23+/m0/s1
InChIKeyRZCOSNUQDGPVQR-QNWVGRARSA-N
MW409.60 g/mol
LogP5.88
Rot. Bonds7

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]propanal

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]propanal (PubChem CID 10386808) has the molecular formula C24H31NO3Si and a molecular weight of 409.60 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]propanal.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]propanal
PubChem CID10386808
Molecular FormulaC24H31NO3Si
Molecular Weight409.60 g/mol
Exact Mass409.21
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]propanal
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CC=O)C1=NO[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C24H31NO3Si/c1-24(2,3)29(4,5)28-20(16-17-26)22-21(18-12-8-6-9-13-18)23(27-25-22)19-14-10-7-11-15-19/h6-15,17,20-21,23H,16H2,1-5H3/t20-,21-,23+/m0/s1
InChIKeyRZCOSNUQDGPVQR-QNWVGRARSA-N
XLogP5.88
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 55.88
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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]propanal?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]propanal (CID 10386808) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]propanal.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]propanal?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]propanal is CC(C)(C)[Si](C)(C)O[C@@H](CC=O)C1=NO[C@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]propanal?
The InChIKey is RZCOSNUQDGPVQR-QNWVGRARSA-N. The full InChI is InChI=1S/C24H31NO3Si/c1-24(2,3)29(4,5)28-20(16-17-26)22-21(18-12-8-6-9-13-18)23(27-25-22)19-14-10-7-11-15-19/h6-15,17,20-21,23H,16H2,1-5H3/t20-,21-,23+/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]propanal?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]propanal has a molecular weight of 409.60 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]propanal is sourced from PubChem (CID 10386808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).