1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aR)-6-hydroxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate

C23H36N2O10 — CID 101447073

About 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aR)-6-hydroxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate

1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aR)-6-hydroxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate (PubChem CID 101447073) has the molecular formula C23H36N2O10 and a molecular weight of 500.55 g/mol. Its IUPAC name is 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aR)-6-hydroxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate.

Molecular Properties

• Compound Name: 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aR)-6-hydroxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate
• PubChem CID: 101447073
• Molecular Formula: C23H36N2O10
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.24
• IUPAC Name: 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aR)-6-hydroxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate
• SMILES: COC(=O)[C@@H]1C[C@@]2(C[C@H]3OC[C@@H](O)[C@@H](N(C)C(=O)OC(C)(C)C)[C@H]3O2)C(=O)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H36N2O10/c1-21(2,3)34-19(29)24(7)15-13(26)11-32-14-10-23(33-16(14)15)9-12(17(27)31-8)25(18(23)28)20(30)35-22(4,5)6/h12-16,26H,9-11H2,1-8H3/t12-,13+,14+,15+,16-,23+/m0/s1
• InChIKey: SPEMBUBFAHELDT-AQDNBLBUSA-N
• XLogP: 1.22
• TPSA: 141.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aR)-6-hydroxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate?

The IUPAC name of 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aR)-6-hydroxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate (CID 101447073) is 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aR)-6-hydroxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate.

What is the SMILES notation for 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aR)-6-hydroxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate?

The canonical SMILES for 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aR)-6-hydroxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate is COC(=O)[C@@H]1C[C@@]2(C[C@H]3OC[C@@H](O)[C@@H](N(C)C(=O)OC(C)(C)C)[C@H]3O2)C(=O)N1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aR)-6-hydroxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate?

The InChIKey is SPEMBUBFAHELDT-AQDNBLBUSA-N. The full InChI is InChI=1S/C23H36N2O10/c1-21(2,3)34-19(29)24(7)15-13(26)11-32-14-10-23(33-16(14)15)9-12(17(27)31-8)25(18(23)28)20(30)35-22(4,5)6/h12-16,26H,9-11H2,1-8H3/t12-,13+,14+,15+,16-,23+/m0/s1.

What are the key properties of 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aR)-6-hydroxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate?

1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aR)-6-hydroxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate has a molecular weight of 500.55 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aR)-6-hydroxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate is sourced from PubChem (CID 101447073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).