[(2S,3aR,5S,6R)-6-[[(2S)-oxiran-2-yl]methyl]-2-pentyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]oxy-tri(propan-2-yl)silane

C23H45NO3Si — CID 51351335

IUPAC[(2S,3aR,5S,6R)-6-[[(2S)-oxiran-2-yl]methyl]-2-pentyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]oxy-tri(propan-2-yl)silane
SMILESCCCCC[C@H]1C[C@@H]2C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C[C@H]3CO3)N2O1
InChIInChI=1S/C23H45NO3Si/c1-8-9-10-11-20-12-19-13-23(22(24(19)26-20)14-21-15-25-21)27-28(16(2)3,17(4)5)18(6)7/h16-23H,8-15H2,1-7H3/t19-,20+,21+,22-,23+/m1/s1
InChIKeyGIXGGQCCTSNEHG-YSFPZDHXSA-N
MW411.70 g/mol
LogP6.06
Rot. Bonds11

About [(2S,3aR,5S,6R)-6-[[(2S)-oxiran-2-yl]methyl]-2-pentyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]oxy-tri(propan-2-yl)silane

[(2S,3aR,5S,6R)-6-[[(2S)-oxiran-2-yl]methyl]-2-pentyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]oxy-tri(propan-2-yl)silane (PubChem CID 51351335) has the molecular formula C23H45NO3Si and a molecular weight of 411.70 g/mol. Its IUPAC name is [(2S,3aR,5S,6R)-6-[[(2S)-oxiran-2-yl]methyl]-2-pentyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(2S,3aR,5S,6R)-6-[[(2S)-oxiran-2-yl]methyl]-2-pentyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]oxy-tri(propan-2-yl)silane
PubChem CID51351335
Molecular FormulaC23H45NO3Si
Molecular Weight411.70 g/mol
Exact Mass411.32
IUPAC Name[(2S,3aR,5S,6R)-6-[[(2S)-oxiran-2-yl]methyl]-2-pentyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]oxy-tri(propan-2-yl)silane
SMILESCCCCC[C@H]1C[C@@H]2C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C[C@H]3CO3)N2O1
InChIInChI=1S/C23H45NO3Si/c1-8-9-10-11-20-12-19-13-23(22(24(19)26-20)14-21-15-25-21)27-28(16(2)3,17(4)5)18(6)7/h16-23H,8-15H2,1-7H3/t19-,20+,21+,22-,23+/m1/s1
InChIKeyGIXGGQCCTSNEHG-YSFPZDHXSA-N
XLogP6.06
TPSA34.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.70
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,3aR,5S,6R)-6-[[(2S)-oxiran-2-yl]methyl]-2-pentyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]oxy-tri(propan-2-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,5S,6R)-6-[[(2S)-oxiran-2-yl]methyl]-2-pentyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(2S,3aR,5S,6R)-6-[[(2S)-oxiran-2-yl]methyl]-2-pentyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]oxy-tri(propan-2-yl)silane (CID 51351335) is [(2S,3aR,5S,6R)-6-[[(2S)-oxiran-2-yl]methyl]-2-pentyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(2S,3aR,5S,6R)-6-[[(2S)-oxiran-2-yl]methyl]-2-pentyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(2S,3aR,5S,6R)-6-[[(2S)-oxiran-2-yl]methyl]-2-pentyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]oxy-tri(propan-2-yl)silane is CCCCC[C@H]1C[C@@H]2C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C[C@H]3CO3)N2O1.
What is the InChIKey of [(2S,3aR,5S,6R)-6-[[(2S)-oxiran-2-yl]methyl]-2-pentyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is GIXGGQCCTSNEHG-YSFPZDHXSA-N. The full InChI is InChI=1S/C23H45NO3Si/c1-8-9-10-11-20-12-19-13-23(22(24(19)26-20)14-21-15-25-21)27-28(16(2)3,17(4)5)18(6)7/h16-23H,8-15H2,1-7H3/t19-,20+,21+,22-,23+/m1/s1.
What are the key properties of [(2S,3aR,5S,6R)-6-[[(2S)-oxiran-2-yl]methyl]-2-pentyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]oxy-tri(propan-2-yl)silane?
[(2S,3aR,5S,6R)-6-[[(2S)-oxiran-2-yl]methyl]-2-pentyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 411.70 g/mol, XLogP of 6.06, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,5S,6R)-6-[[(2S)-oxiran-2-yl]methyl]-2-pentyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 51351335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).