(2S)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(5S)-3-ethynyl-4,5-dihydro-1,2-oxazol-5-yl]ethoxy]-3-phenylmethoxypropan-2-ol

C33H39NO5Si — CID 123562509

IUPAC(2S)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(5S)-3-ethynyl-4,5-dihydro-1,2-oxazol-5-yl]ethoxy]-3-phenylmethoxypropan-2-ol
SMILESC#CC1=NO[C@H]([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC[C@@H](O)COCc2ccccc2)C1
InChIInChI=1S/C33H39NO5Si/c1-5-27-21-31(39-34-27)32(37-24-28(35)23-36-22-26-15-9-6-10-16-26)25-38-40(33(2,3)4,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h1,6-20,28,31-32,35H,21-25H2,2-4H3/t28-,31-,32+/m0/s1
InChIKeyNMVBWBSFAXNGHR-JWBZKWLISA-N
MW557.76 g/mol
LogP4.30
Rot. Bonds13

About (2S)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(5S)-3-ethynyl-4,5-dihydro-1,2-oxazol-5-yl]ethoxy]-3-phenylmethoxypropan-2-ol

(2S)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(5S)-3-ethynyl-4,5-dihydro-1,2-oxazol-5-yl]ethoxy]-3-phenylmethoxypropan-2-ol (PubChem CID 123562509) has the molecular formula C33H39NO5Si and a molecular weight of 557.76 g/mol. Its IUPAC name is (2S)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(5S)-3-ethynyl-4,5-dihydro-1,2-oxazol-5-yl]ethoxy]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(5S)-3-ethynyl-4,5-dihydro-1,2-oxazol-5-yl]ethoxy]-3-phenylmethoxypropan-2-ol
PubChem CID123562509
Molecular FormulaC33H39NO5Si
Molecular Weight557.76 g/mol
Exact Mass557.26
IUPAC Name(2S)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(5S)-3-ethynyl-4,5-dihydro-1,2-oxazol-5-yl]ethoxy]-3-phenylmethoxypropan-2-ol
SMILESC#CC1=NO[C@H]([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC[C@@H](O)COCc2ccccc2)C1
InChIInChI=1S/C33H39NO5Si/c1-5-27-21-31(39-34-27)32(37-24-28(35)23-36-22-26-15-9-6-10-16-26)25-38-40(33(2,3)4,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h1,6-20,28,31-32,35H,21-25H2,2-4H3/t28-,31-,32+/m0/s1
InChIKeyNMVBWBSFAXNGHR-JWBZKWLISA-N
XLogP4.30
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.76
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-dioxolan-4-yl]-2-phenylmethoxyethanol
CID 18649513
1-[tert-butyl(diphenyl)silyl]oxy-5-phenylmethoxypentan-2-ol
CID 11762130
(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-4-phenylmethoxybutan-2-ol
CID 140879334
(2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol
CID 11542185
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
(2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxypentane-2,3-diol
CID 11784542
1-[tert-butyl(diphenyl)silyl]oxy-3-methoxypropan-2-ol
CID 172588590
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylmethoxypropanal
CID 11201317
(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(5R)-3-prop-1-en-2-yl-4,5-dihydro-1,2-oxazol-5-yl]ethanol
CID 101079089
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(5S)-3-prop-1-en-2-yl-4,5-dihydro-1,2-oxazol-5-yl]ethanol
CID 101079090
(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R,3R)-2-methyl-3-(2-phenylmethoxyethyl)oxiran-2-yl]propan-1-ol
CID 11752701
3-[3-[2-[2,3-bis(2,3-dihydroxypropoxy)propoxy]-3-[tert-butyl(diphenyl)silyl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]propane-1,2-diol
CID 162348767

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(5S)-3-ethynyl-4,5-dihydro-1,2-oxazol-5-yl]ethoxy]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2S)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(5S)-3-ethynyl-4,5-dihydro-1,2-oxazol-5-yl]ethoxy]-3-phenylmethoxypropan-2-ol (CID 123562509) is (2S)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(5S)-3-ethynyl-4,5-dihydro-1,2-oxazol-5-yl]ethoxy]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(5S)-3-ethynyl-4,5-dihydro-1,2-oxazol-5-yl]ethoxy]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(5S)-3-ethynyl-4,5-dihydro-1,2-oxazol-5-yl]ethoxy]-3-phenylmethoxypropan-2-ol is C#CC1=NO[C@H]([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC[C@@H](O)COCc2ccccc2)C1.
What is the InChIKey of (2S)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(5S)-3-ethynyl-4,5-dihydro-1,2-oxazol-5-yl]ethoxy]-3-phenylmethoxypropan-2-ol?
The InChIKey is NMVBWBSFAXNGHR-JWBZKWLISA-N. The full InChI is InChI=1S/C33H39NO5Si/c1-5-27-21-31(39-34-27)32(37-24-28(35)23-36-22-26-15-9-6-10-16-26)25-38-40(33(2,3)4,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h1,6-20,28,31-32,35H,21-25H2,2-4H3/t28-,31-,32+/m0/s1.
What are the key properties of (2S)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(5S)-3-ethynyl-4,5-dihydro-1,2-oxazol-5-yl]ethoxy]-3-phenylmethoxypropan-2-ol?
(2S)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(5S)-3-ethynyl-4,5-dihydro-1,2-oxazol-5-yl]ethoxy]-3-phenylmethoxypropan-2-ol has a molecular weight of 557.76 g/mol, XLogP of 4.30, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(5S)-3-ethynyl-4,5-dihydro-1,2-oxazol-5-yl]ethoxy]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 123562509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).