1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate

C27H26N2O5S — CID 177378925

About 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate

1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate (PubChem CID 177378925) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate.

Molecular Properties

• Compound Name: 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate
• PubChem CID: 177378925
• Molecular Formula: C27H26N2O5S
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.16
• IUPAC Name: 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate
• SMILES: CC(C)(C)OC(=O)[C@@H]1C[C@@H](N=C=S)C=C[C@@]12C(=O)N(C(=O)OCc1ccccc1)c1ccccc12
• InChI: InChI=1S/C27H26N2O5S/c1-26(2,3)34-23(30)21-15-19(28-17-35)13-14-27(21)20-11-7-8-12-22(20)29(24(27)31)25(32)33-16-18-9-5-4-6-10-18/h4-14,19,21H,15-16H2,1-3H3/t19-,21-,27-/m0/s1
• InChIKey: DFCXRFFKQJUEMG-NJVGLYJLSA-N
• XLogP: 5.00
• TPSA: 85.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate?

The IUPAC name of 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate (CID 177378925) is 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate.

What is the SMILES notation for 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate?

The canonical SMILES for 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@@H](N=C=S)C=C[C@@]12C(=O)N(C(=O)OCc1ccccc1)c1ccccc12.

What is the InChIKey of 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate?

The InChIKey is DFCXRFFKQJUEMG-NJVGLYJLSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-26(2,3)34-23(30)21-15-19(28-17-35)13-14-27(21)20-11-7-8-12-22(20)29(24(27)31)25(32)33-16-18-9-5-4-6-10-18/h4-14,19,21H,15-16H2,1-3H3/t19-,21-,27-/m0/s1.

What are the key properties of 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate?

1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate has a molecular weight of 490.58 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate is sourced from PubChem (CID 177378925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).