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

C30H35NO3Si — CID 10323115

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-phenylpropan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CC(=O)c1ccccc1)C1=NO[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C30H35NO3Si/c1-30(2,3)35(4,5)34-26(21-25(32)22-15-9-6-10-16-22)28-27(23-17-11-7-12-18-23)29(33-31-28)24-19-13-8-14-20-24/h6-20,26-27,29H,21H2,1-5H3/t26-,27-,29+/m0/s1
InChIKeyMPUIRCHFDSIPOJ-HPUNYJORSA-N
MW485.70 g/mol
LogP7.56
Rot. Bonds8

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

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-phenylpropan-1-one (PubChem CID 10323115) has the molecular formula C30H35NO3Si and a molecular weight of 485.70 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]-1-phenylpropan-1-one.

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]-1-phenylpropan-1-one
PubChem CID10323115
Molecular FormulaC30H35NO3Si
Molecular Weight485.70 g/mol
Exact Mass485.24
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-phenylpropan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CC(=O)c1ccccc1)C1=NO[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C30H35NO3Si/c1-30(2,3)35(4,5)34-26(21-25(32)22-15-9-6-10-16-22)28-27(23-17-11-7-12-18-23)29(33-31-28)24-19-13-8-14-20-24/h6-20,26-27,29H,21H2,1-5H3/t26-,27-,29+/m0/s1
InChIKeyMPUIRCHFDSIPOJ-HPUNYJORSA-N
XLogP7.56
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.70
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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]-1-phenylpropan-1-one?
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]-1-phenylpropan-1-one (CID 10323115) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-phenylpropan-1-one.
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]-1-phenylpropan-1-one?
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]-1-phenylpropan-1-one is CC(C)(C)[Si](C)(C)O[C@@H](CC(=O)c1ccccc1)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]-1-phenylpropan-1-one?
The InChIKey is MPUIRCHFDSIPOJ-HPUNYJORSA-N. The full InChI is InChI=1S/C30H35NO3Si/c1-30(2,3)35(4,5)34-26(21-25(32)22-15-9-6-10-16-22)28-27(23-17-11-7-12-18-23)29(33-31-28)24-19-13-8-14-20-24/h6-20,26-27,29H,21H2,1-5H3/t26-,27-,29+/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]-1-phenylpropan-1-one?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-phenylpropan-1-one has a molecular weight of 485.70 g/mol, XLogP of 7.56, 8 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]-1-phenylpropan-1-one is sourced from PubChem (CID 10323115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).