(2S,3R,3aS,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carbaldehyde

C14H27NO3Si — CID 11828374

IUPAC(2S,3R,3aS,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carbaldehyde
SMILESC[C@@H]1ON2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@H]1C=O
InChIInChI=1S/C14H27NO3Si/c1-10-12(9-16)13-7-11(8-15(13)17-10)18-19(5,6)14(2,3)4/h9-13H,7-8H2,1-6H3/t10-,11+,12-,13-/m0/s1
InChIKeyDWVOPGPKSJONLQ-RNJOBUHISA-N
MW285.46 g/mol
LogP2.60
Rot. Bonds3

About (2S,3R,3aS,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carbaldehyde

(2S,3R,3aS,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carbaldehyde (PubChem CID 11828374) has the molecular formula C14H27NO3Si and a molecular weight of 285.46 g/mol. Its IUPAC name is (2S,3R,3aS,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,3aS,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carbaldehyde
PubChem CID11828374
Molecular FormulaC14H27NO3Si
Molecular Weight285.46 g/mol
Exact Mass285.18
IUPAC Name(2S,3R,3aS,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carbaldehyde
SMILESC[C@@H]1ON2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@H]1C=O
InChIInChI=1S/C14H27NO3Si/c1-10-12(9-16)13-7-11(8-15(13)17-10)18-19(5,6)14(2,3)4/h9-13H,7-8H2,1-6H3/t10-,11+,12-,13-/m0/s1
InChIKeyDWVOPGPKSJONLQ-RNJOBUHISA-N
XLogP2.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,3aS,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carbaldehyde with MolForge

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Related Compounds

tert-butyl-dimethyl-[[(5R)-6-oxabicyclo[3.1.0]hexan-3-yl]oxy]silane
CID 89397580
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CID 140638127
tert-butyl-[(3R,5R)-1-tert-butyl-5-methylpyrrolidin-3-yl]oxy-dimethylsilane
CID 141203202
(1R,6R,8S)-1-(bromomethyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydro-1H-pyrrolizine-2,3-dione
CID 151439336
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 174257287
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde
CID 58858615
(1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde
CID 11149544
tert-butyl-dimethyl-(3-methylcyclohexyl)oxysilane
CID 14087160
(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-3-ol
CID 100975570
tert-butyl (1R,2R,4S,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
CID 12034959
(NE)-N-[[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]methylidene]-2-methylpropane-2-sulfinamide
CID 89421058
cis-(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-ol
CID 14172793

Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aS,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carbaldehyde?
The IUPAC name of (2S,3R,3aS,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carbaldehyde (CID 11828374) is (2S,3R,3aS,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carbaldehyde.
What is the SMILES notation for (2S,3R,3aS,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carbaldehyde?
The canonical SMILES for (2S,3R,3aS,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carbaldehyde is C[C@@H]1ON2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@H]1C=O.
What is the InChIKey of (2S,3R,3aS,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carbaldehyde?
The InChIKey is DWVOPGPKSJONLQ-RNJOBUHISA-N. The full InChI is InChI=1S/C14H27NO3Si/c1-10-12(9-16)13-7-11(8-15(13)17-10)18-19(5,6)14(2,3)4/h9-13H,7-8H2,1-6H3/t10-,11+,12-,13-/m0/s1.
What are the key properties of (2S,3R,3aS,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carbaldehyde?
(2S,3R,3aS,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carbaldehyde has a molecular weight of 285.46 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aS,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carbaldehyde is sourced from PubChem (CID 11828374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).