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

C29H30N2O5S — CID 177378943

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

1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-4,5-dimethyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate (PubChem CID 177378943) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-4,5-dimethyl-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-4,5-dimethyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate
• PubChem CID: 177378943
• Molecular Formula: C29H30N2O5S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.19
• IUPAC Name: 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-4,5-dimethyl-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@@]1(C)N=C=S
• InChI: InChI=1S/C29H30N2O5S/c1-19-15-29(22(16-28(19,5)30-18-37)24(32)36-27(2,3)4)21-13-9-10-14-23(21)31(25(29)33)26(34)35-17-20-11-7-6-8-12-20/h6-15,22H,16-17H2,1-5H3/t22-,28+,29-/m0/s1
• InChIKey: FDVXSIXEQDAVPA-GJDOKZOISA-N
• XLogP: 5.78
• TPSA: 85.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	5.78
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-4,5-dimethyl-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-4,5-dimethyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate (CID 177378943) is 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-4,5-dimethyl-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-4,5-dimethyl-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-4,5-dimethyl-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@@]1(C)N=C=S.

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

The InChIKey is FDVXSIXEQDAVPA-GJDOKZOISA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-19-15-29(22(16-28(19,5)30-18-37)24(32)36-27(2,3)4)21-13-9-10-14-23(21)31(25(29)33)26(34)35-17-20-11-7-6-8-12-20/h6-15,22H,16-17H2,1-5H3/t22-,28+,29-/m0/s1.

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

1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-5-isothiocyanato-4,5-dimethyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate has a molecular weight of 518.64 g/mol, XLogP of 5.78, 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-4,5-dimethyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate is sourced from PubChem (CID 177378943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).