(1S)-1-[(2S,3S,3aS,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol

C29H43NO5Si — CID 102251470

IUPAC(1S)-1-[(2S,3S,3aS,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol
SMILESCC(C)(C)O[C@H]1CCN2O[C@H]([C@@H](O)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](CO)[C@@H]12
InChIInChI=1S/C29H43NO5Si/c1-28(2,3)34-25-17-18-30-26(25)23(19-31)27(35-30)24(32)20-33-36(29(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-27,31-32H,17-20H2,1-6H3/t23-,24+,25+,26+,27+/m1/s1
InChIKeyWEJICZIDXGEVHY-YLSALNBJSA-N
MW513.75 g/mol
LogP3.10
Rot. Bonds8

About (1S)-1-[(2S,3S,3aS,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol

(1S)-1-[(2S,3S,3aS,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol (PubChem CID 102251470) has the molecular formula C29H43NO5Si and a molecular weight of 513.75 g/mol. Its IUPAC name is (1S)-1-[(2S,3S,3aS,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol.

Molecular Properties

Compound Name(1S)-1-[(2S,3S,3aS,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol
PubChem CID102251470
Molecular FormulaC29H43NO5Si
Molecular Weight513.75 g/mol
Exact Mass513.29
IUPAC Name(1S)-1-[(2S,3S,3aS,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol
SMILESCC(C)(C)O[C@H]1CCN2O[C@H]([C@@H](O)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](CO)[C@@H]12
InChIInChI=1S/C29H43NO5Si/c1-28(2,3)34-25-17-18-30-26(25)23(19-31)27(35-30)24(32)20-33-36(29(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-27,31-32H,17-20H2,1-6H3/t23-,24+,25+,26+,27+/m1/s1
InChIKeyWEJICZIDXGEVHY-YLSALNBJSA-N
XLogP3.10
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.75
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S)-1-[(2S,3S,3aS,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol with MolForge

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Related Compounds

(1S,2S,5R,6R,7R,8R)-5-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-7-[dimethyl(phenyl)silyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol
CID 11070649
(1S,2S,5R,6R,7R,8R)-5-[[dimethyl(2-methylpentan-2-yl)silyl]oxymethyl]-7-[dimethyl(phenyl)silyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol
CID 134883388
[(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-6,7-bis[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate
CID 135015364
(1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol
CID 135028278
2-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethanol
CID 166137100
3-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]propan-1-ol
CID 166137180
tert-butyl-[[(1S,2S,3S,8S,9S)-11,11-dimethyl-3-[(2-methylpropan-2-yl)oxy]-7,10,12-trioxa-6-azatricyclo[6.5.0.02,6]tridecan-9-yl]methoxy]-diphenylsilane
CID 102251471
(1R)-1-[(2S,3S,3aS,4S,5S)-3-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol
CID 102596223
[(2S,3S,3aS,4S,5S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methyl 2,2-dimethylpropanoate
CID 102596224

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S,3S,3aS,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol?
The IUPAC name of (1S)-1-[(2S,3S,3aS,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol (CID 102251470) is (1S)-1-[(2S,3S,3aS,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol.
What is the SMILES notation for (1S)-1-[(2S,3S,3aS,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol?
The canonical SMILES for (1S)-1-[(2S,3S,3aS,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol is CC(C)(C)O[C@H]1CCN2O[C@H]([C@@H](O)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](CO)[C@@H]12.
What is the InChIKey of (1S)-1-[(2S,3S,3aS,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol?
The InChIKey is WEJICZIDXGEVHY-YLSALNBJSA-N. The full InChI is InChI=1S/C29H43NO5Si/c1-28(2,3)34-25-17-18-30-26(25)23(19-31)27(35-30)24(32)20-33-36(29(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-27,31-32H,17-20H2,1-6H3/t23-,24+,25+,26+,27+/m1/s1.
What are the key properties of (1S)-1-[(2S,3S,3aS,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol?
(1S)-1-[(2S,3S,3aS,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol has a molecular weight of 513.75 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S,3S,3aS,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol is sourced from PubChem (CID 102251470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).