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

C26H24N2O5S — CID 177378926

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

1-O'-benzyl 1-O-propan-2-yl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate (PubChem CID 177378926) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is 1-O'-benzyl 1-O-propan-2-yl (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-propan-2-yl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate
• PubChem CID: 177378926
• Molecular Formula: C26H24N2O5S
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.14
• IUPAC Name: 1-O'-benzyl 1-O-propan-2-yl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate
• SMILES: CC(C)OC(=O)[C@@H]1C[C@@H](N=C=S)C=C[C@@]12C(=O)N(C(=O)OCc1ccccc1)c1ccccc12
• InChI: InChI=1S/C26H24N2O5S/c1-17(2)33-23(29)21-14-19(27-16-34)12-13-26(21)20-10-6-7-11-22(20)28(24(26)30)25(31)32-15-18-8-4-3-5-9-18/h3-13,17,19,21H,14-15H2,1-2H3/t19-,21-,26-/m0/s1
• InChIKey: WJWARSQRDRDDGM-ZVOVDXHFSA-N
• XLogP: 4.61
• TPSA: 85.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	4.61
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-propan-2-yl (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-propan-2-yl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate (CID 177378926) is 1-O'-benzyl 1-O-propan-2-yl (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-propan-2-yl (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-propan-2-yl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate is CC(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-propan-2-yl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate?

The InChIKey is WJWARSQRDRDDGM-ZVOVDXHFSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-17(2)33-23(29)21-14-19(27-16-34)12-13-26(21)20-10-6-7-11-22(20)28(24(26)30)25(31)32-15-18-8-4-3-5-9-18/h3-13,17,19,21H,14-15H2,1-2H3/t19-,21-,26-/m0/s1.

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

1-O'-benzyl 1-O-propan-2-yl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate has a molecular weight of 476.55 g/mol, XLogP of 4.61, 5 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-propan-2-yl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate is sourced from PubChem (CID 177378926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).