tert-butyl (3aR,4S,6aR)-6-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate

C13H23NO6 — CID 11833099

IUPACtert-butyl (3aR,4S,6aR)-6-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2[C@@H](CO)OC(O)[C@@H]2OC1(C)C
InChIInChI=1S/C13H23NO6/c1-12(2,3)20-11(17)14-8-7(6-15)18-10(16)9(8)19-13(14,4)5/h7-10,15-16H,6H2,1-5H3/t7-,8-,9-,10?/m1/s1
InChIKeyZAOPMKRZBFEZDH-PBVVMKELSA-N
MW289.33 g/mol
LogP0.44
Rot. Bonds1

About tert-butyl (3aR,4S,6aR)-6-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate

tert-butyl (3aR,4S,6aR)-6-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate (PubChem CID 11833099) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl (3aR,4S,6aR)-6-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4S,6aR)-6-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate
PubChem CID11833099
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Nametert-butyl (3aR,4S,6aR)-6-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2[C@@H](CO)OC(O)[C@@H]2OC1(C)C
InChIInChI=1S/C13H23NO6/c1-12(2,3)20-11(17)14-8-7(6-15)18-10(16)9(8)19-13(14,4)5/h7-10,15-16H,6H2,1-5H3/t7-,8-,9-,10?/m1/s1
InChIKeyZAOPMKRZBFEZDH-PBVVMKELSA-N
XLogP0.44
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aR,4S,6aR)-6-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4S,6aR)-6-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate?
The IUPAC name of tert-butyl (3aR,4S,6aR)-6-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate (CID 11833099) is tert-butyl (3aR,4S,6aR)-6-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4S,6aR)-6-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate?
The canonical SMILES for tert-butyl (3aR,4S,6aR)-6-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2[C@@H](CO)OC(O)[C@@H]2OC1(C)C.
What is the InChIKey of tert-butyl (3aR,4S,6aR)-6-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate?
The InChIKey is ZAOPMKRZBFEZDH-PBVVMKELSA-N. The full InChI is InChI=1S/C13H23NO6/c1-12(2,3)20-11(17)14-8-7(6-15)18-10(16)9(8)19-13(14,4)5/h7-10,15-16H,6H2,1-5H3/t7-,8-,9-,10?/m1/s1.
What are the key properties of tert-butyl (3aR,4S,6aR)-6-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate?
tert-butyl (3aR,4S,6aR)-6-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4S,6aR)-6-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate is sourced from PubChem (CID 11833099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).