(2S,3S)-3-[(2S,3aS,6S)-2-nonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-ol

C25H51NO3Si — CID 11189928

IUPAC(2S,3S)-3-[(2S,3aS,6S)-2-nonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-ol
SMILESCCCCCCCCC[C@H]1C[C@@H]2CC[C@@H]([C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](C)O)N2O1
InChIInChI=1S/C25H51NO3Si/c1-8-9-10-11-12-13-14-15-22-18-21-16-17-24(26(21)29-22)23(20(2)27)19-28-30(6,7)25(3,4)5/h20-24,27H,8-19H2,1-7H3/t20-,21-,22-,23-,24-/m0/s1
InChIKeyWWQSAOLVKGQTNE-LSBAASHUSA-N
MW441.77 g/mol
LogP6.68
Rot. Bonds13

About (2S,3S)-3-[(2S,3aS,6S)-2-nonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-ol

(2S,3S)-3-[(2S,3aS,6S)-2-nonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-ol (PubChem CID 11189928) has the molecular formula C25H51NO3Si and a molecular weight of 441.77 g/mol. Its IUPAC name is (2S,3S)-3-[(2S,3aS,6S)-2-nonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-[(2S,3aS,6S)-2-nonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-ol
PubChem CID11189928
Molecular FormulaC25H51NO3Si
Molecular Weight441.77 g/mol
Exact Mass441.36
IUPAC Name(2S,3S)-3-[(2S,3aS,6S)-2-nonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-ol
SMILESCCCCCCCCC[C@H]1C[C@@H]2CC[C@@H]([C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](C)O)N2O1
InChIInChI=1S/C25H51NO3Si/c1-8-9-10-11-12-13-14-15-22-18-21-16-17-24(26(21)29-22)23(20(2)27)19-28-30(6,7)25(3,4)5/h20-24,27H,8-19H2,1-7H3/t20-,21-,22-,23-,24-/m0/s1
InChIKeyWWQSAOLVKGQTNE-LSBAASHUSA-N
XLogP6.68
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.77
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(2S,3aS,6S)-2-nonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-ol?
The IUPAC name of (2S,3S)-3-[(2S,3aS,6S)-2-nonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-ol (CID 11189928) is (2S,3S)-3-[(2S,3aS,6S)-2-nonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-ol.
What is the SMILES notation for (2S,3S)-3-[(2S,3aS,6S)-2-nonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-ol?
The canonical SMILES for (2S,3S)-3-[(2S,3aS,6S)-2-nonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-ol is CCCCCCCCC[C@H]1C[C@@H]2CC[C@@H]([C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](C)O)N2O1.
What is the InChIKey of (2S,3S)-3-[(2S,3aS,6S)-2-nonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-ol?
The InChIKey is WWQSAOLVKGQTNE-LSBAASHUSA-N. The full InChI is InChI=1S/C25H51NO3Si/c1-8-9-10-11-12-13-14-15-22-18-21-16-17-24(26(21)29-22)23(20(2)27)19-28-30(6,7)25(3,4)5/h20-24,27H,8-19H2,1-7H3/t20-,21-,22-,23-,24-/m0/s1.
What are the key properties of (2S,3S)-3-[(2S,3aS,6S)-2-nonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-ol?
(2S,3S)-3-[(2S,3aS,6S)-2-nonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-ol has a molecular weight of 441.77 g/mol, XLogP of 6.68, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(2S,3aS,6S)-2-nonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-ol is sourced from PubChem (CID 11189928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).