[(2R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate

C14H29NO5SSi — CID 10831780

IUPAC[(2R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCN2O[C@@H](COS(C)(=O)=O)C[C@H]12
InChIInChI=1S/C14H29NO5SSi/c1-14(2,3)22(5,6)20-13-7-8-15-12(13)9-11(19-15)10-18-21(4,16)17/h11-13H,7-10H2,1-6H3/t11-,12-,13+/m1/s1
InChIKeyLTSNFKXRVOPZFF-UPJWGTAASA-N
MW351.54 g/mol
LogP2.13
Rot. Bonds5

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

[(2R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate (PubChem CID 10831780) has the molecular formula C14H29NO5SSi and a molecular weight of 351.54 g/mol. Its IUPAC name is [(2R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate
PubChem CID10831780
Molecular FormulaC14H29NO5SSi
Molecular Weight351.54 g/mol
Exact Mass351.15
IUPAC Name[(2R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCN2O[C@@H](COS(C)(=O)=O)C[C@H]12
InChIInChI=1S/C14H29NO5SSi/c1-14(2,3)22(5,6)20-13-7-8-15-12(13)9-11(19-15)10-18-21(4,16)17/h11-13H,7-10H2,1-6H3/t11-,12-,13+/m1/s1
InChIKeyLTSNFKXRVOPZFF-UPJWGTAASA-N
XLogP2.13
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate?
The IUPAC name of [(2R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate (CID 10831780) is [(2R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate is CC(C)(C)[Si](C)(C)O[C@H]1CCN2O[C@@H](COS(C)(=O)=O)C[C@H]12.
What is the InChIKey of [(2R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate?
The InChIKey is LTSNFKXRVOPZFF-UPJWGTAASA-N. The full InChI is InChI=1S/C14H29NO5SSi/c1-14(2,3)22(5,6)20-13-7-8-15-12(13)9-11(19-15)10-18-21(4,16)17/h11-13H,7-10H2,1-6H3/t11-,12-,13+/m1/s1.
What are the key properties of [(2R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate?
[(2R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate has a molecular weight of 351.54 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate is sourced from PubChem (CID 10831780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).