(2S,3aR,4S)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-ol

C17H35NO3Si — CID 11278919

IUPAC(2S,3aR,4S)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-ol
SMILESC[C@H](CCC[C@H]1C[C@@H]2[C@@H](O)CCN2O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H35NO3Si/c1-13(21-22(5,6)17(2,3)4)8-7-9-14-12-15-16(19)10-11-18(15)20-14/h13-16,19H,7-12H2,1-6H3/t13-,14+,15-,16+/m1/s1
InChIKeyXNWAUNIPPYRISY-QXSJWSMHSA-N
MW329.56 g/mol
LogP3.71
Rot. Bonds6

About (2S,3aR,4S)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-ol

(2S,3aR,4S)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-ol (PubChem CID 11278919) has the molecular formula C17H35NO3Si and a molecular weight of 329.56 g/mol. Its IUPAC name is (2S,3aR,4S)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-ol.

Molecular Properties

Compound Name(2S,3aR,4S)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-ol
PubChem CID11278919
Molecular FormulaC17H35NO3Si
Molecular Weight329.56 g/mol
Exact Mass329.24
IUPAC Name(2S,3aR,4S)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-ol
SMILESC[C@H](CCC[C@H]1C[C@@H]2[C@@H](O)CCN2O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H35NO3Si/c1-13(21-22(5,6)17(2,3)4)8-7-9-14-12-15-16(19)10-11-18(15)20-14/h13-16,19H,7-12H2,1-6H3/t13-,14+,15-,16+/m1/s1
InChIKeyXNWAUNIPPYRISY-QXSJWSMHSA-N
XLogP3.71
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3aR,4S)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-ol with MolForge

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Related Compounds

[(2R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methanol
CID 10707437
4-[(2S,3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]butoxy-tert-butyl-dimethylsilane
CID 11022950
(2S)-1-[(2S,3aS,6S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-6-yl]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-ol
CID 11145851
(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
2-[(2R,3aR,4S)-4-tri(propan-2-yl)silyloxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol
CID 11727228
[(2S,3S,3aR,4S)-2-methyl-4-tri(propan-2-yl)silyloxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol
CID 16063380
(1S,2R,6R,8S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ol
CID 21608012
[(2R,3aR,4S)-4-tri(propan-2-yl)silyloxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methanol
CID 51351202
[(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
[(2S,3aR,4S)-2-nonyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl]oxy-tri(propan-2-yl)silane
CID 101371412
[(2R,3S,3aR,4S)-2-(hydroxymethyl)-4-tri(propan-2-yl)silyloxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol
CID 102149606
[(2S,3aR,4S)-2-butyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl]oxy-tri(propan-2-yl)silane
CID 102149607

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,4S)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-ol?
The IUPAC name of (2S,3aR,4S)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-ol (CID 11278919) is (2S,3aR,4S)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-ol.
What is the SMILES notation for (2S,3aR,4S)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-ol?
The canonical SMILES for (2S,3aR,4S)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-ol is C[C@H](CCC[C@H]1C[C@@H]2[C@@H](O)CCN2O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3aR,4S)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-ol?
The InChIKey is XNWAUNIPPYRISY-QXSJWSMHSA-N. The full InChI is InChI=1S/C17H35NO3Si/c1-13(21-22(5,6)17(2,3)4)8-7-9-14-12-15-16(19)10-11-18(15)20-14/h13-16,19H,7-12H2,1-6H3/t13-,14+,15-,16+/m1/s1.
What are the key properties of (2S,3aR,4S)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-ol?
(2S,3aR,4S)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-ol has a molecular weight of 329.56 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,4S)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-ol is sourced from PubChem (CID 11278919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).