1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-4-methyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate

C28H28N2O5S — CID 177378945

About 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-4-methyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate

1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-4-methyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate (PubChem CID 177378945) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-4-methyl-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-4-methyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate
• PubChem CID: 177378945
• Molecular Formula: C28H28N2O5S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.17
• IUPAC Name: 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-4-methyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate
• SMILES: CC1=C[C@@]2(C(=O)N(C(=O)OCc3ccccc3)c3ccccc32)[C@H](C(=O)OC(C)(C)C)C[C@H]1N=C=S
• InChI: InChI=1S/C28H28N2O5S/c1-18-15-28(21(14-22(18)29-17-36)24(31)35-27(2,3)4)20-12-8-9-13-23(20)30(25(28)32)26(33)34-16-19-10-6-5-7-11-19/h5-13,15,21-22H,14,16H2,1-4H3/t21-,22+,28-/m0/s1
• InChIKey: BENFKCCOSTXCAJ-TYPXCFOJSA-N
• XLogP: 5.39
• TPSA: 85.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	5.39
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-4-methyl-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-4-methyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate (CID 177378945) is 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-4-methyl-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-4-methyl-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-4-methyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate is CC1=C[C@@]2(C(=O)N(C(=O)OCc3ccccc3)c3ccccc32)[C@H](C(=O)OC(C)(C)C)C[C@H]1N=C=S.

What is the InChIKey of 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-4-methyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate?

The InChIKey is BENFKCCOSTXCAJ-TYPXCFOJSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-18-15-28(21(14-22(18)29-17-36)24(31)35-27(2,3)4)20-12-8-9-13-23(20)30(25(28)32)26(33)34-16-19-10-6-5-7-11-19/h5-13,15,21-22H,14,16H2,1-4H3/t21-,22+,28-/m0/s1.

What are the key properties of 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-4-methyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate?

1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-4-methyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate has a molecular weight of 504.61 g/mol, XLogP of 5.39, 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-4-methyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate is sourced from PubChem (CID 177378945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).