[(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

C17H35NO4Si — CID 102149606

IUPAC[(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
SMILESCC(C)[Si](O[C@H]1CCN2O[C@@H](CO)[C@H](CO)[C@H]12)(C(C)C)C(C)C
InChIInChI=1S/C17H35NO4Si/c1-11(2)23(12(3)4,13(5)6)22-15-7-8-18-17(15)14(9-19)16(10-20)21-18/h11-17,19-20H,7-10H2,1-6H3/t14-,15-,16-,17+/m0/s1
InChIKeyKTFDOBOVAUUFRX-LUKYLMHMSA-N
MW345.56 g/mol
LogP2.54
Rot. Bonds7

About [(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

[(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 (PubChem CID 102149606) has the molecular formula C17H35NO4Si and a molecular weight of 345.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102149606
Molecular FormulaC17H35NO4Si
Molecular Weight345.56 g/mol
Exact Mass345.23
IUPAC Name[(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
SMILESCC(C)[Si](O[C@H]1CCN2O[C@@H](CO)[C@H](CO)[C@H]12)(C(C)C)C(C)C
InChIInChI=1S/C17H35NO4Si/c1-11(2)23(12(3)4,13(5)6)22-15-7-8-18-17(15)14(9-19)16(10-20)21-18/h11-17,19-20H,7-10H2,1-6H3/t14-,15-,16-,17+/m0/s1
InChIKeyKTFDOBOVAUUFRX-LUKYLMHMSA-N
XLogP2.54
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.56
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)[Si](O[C@H]1CCN2O[C@@H](CO)[C@H](CO)[C@H]12)(C(C)C)C(C)C.
What is the InChIKey of [(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?
The InChIKey is KTFDOBOVAUUFRX-LUKYLMHMSA-N. The full InChI is InChI=1S/C17H35NO4Si/c1-11(2)23(12(3)4,13(5)6)22-15-7-8-18-17(15)14(9-19)16(10-20)21-18/h11-17,19-20H,7-10H2,1-6H3/t14-,15-,16-,17+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 345.56 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102149606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).