tert-butyl (2R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate

C28H37NO7 — CID 11477546

IUPACtert-butyl (2R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
SMILESCOCO[C@H]1[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N2O[C@@H](C(=O)OC(C)(C)C)C[C@H]12
InChIInChI=1S/C28H37NO7/c1-28(2,3)35-27(30)24-15-22-25(34-19-31-4)26(33-17-21-13-9-6-10-14-21)23(29(22)36-24)18-32-16-20-11-7-5-8-12-20/h5-14,22-26H,15-19H2,1-4H3/t22-,23-,24-,25-,26-/m1/s1
InChIKeyOXYOGCLLOKTNCH-ZFXZZAOISA-N
MW499.60 g/mol
LogP3.88
Rot. Bonds11

About tert-butyl (2R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate

tert-butyl (2R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate (PubChem CID 11477546) has the molecular formula C28H37NO7 and a molecular weight of 499.60 g/mol. Its IUPAC name is tert-butyl (2R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
PubChem CID11477546
Molecular FormulaC28H37NO7
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Nametert-butyl (2R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
SMILESCOCO[C@H]1[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N2O[C@@H](C(=O)OC(C)(C)C)C[C@H]12
InChIInChI=1S/C28H37NO7/c1-28(2,3)35-27(30)24-15-22-25(34-19-31-4)26(33-17-21-13-9-6-10-14-21)23(29(22)36-24)18-32-16-20-11-7-5-8-12-20/h5-14,22-26H,15-19H2,1-4H3/t22-,23-,24-,25-,26-/m1/s1
InChIKeyOXYOGCLLOKTNCH-ZFXZZAOISA-N
XLogP3.88
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate?
The IUPAC name of tert-butyl (2R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate (CID 11477546) is tert-butyl (2R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate is COCO[C@H]1[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N2O[C@@H](C(=O)OC(C)(C)C)C[C@H]12.
What is the InChIKey of tert-butyl (2R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate?
The InChIKey is OXYOGCLLOKTNCH-ZFXZZAOISA-N. The full InChI is InChI=1S/C28H37NO7/c1-28(2,3)35-27(30)24-15-22-25(34-19-31-4)26(33-17-21-13-9-6-10-14-21)23(29(22)36-24)18-32-16-20-11-7-5-8-12-20/h5-14,22-26H,15-19H2,1-4H3/t22-,23-,24-,25-,26-/m1/s1.
What are the key properties of tert-butyl (2R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate?
tert-butyl (2R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate has a molecular weight of 499.60 g/mol, XLogP of 3.88, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate is sourced from PubChem (CID 11477546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).