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

C31H34N2O5S — CID 177378944

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

1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-4,5-diethyl-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate (PubChem CID 177378944) has the molecular formula C31H34N2O5S and a molecular weight of 546.69 g/mol. Its IUPAC name is 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-4,5-diethyl-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)-4,5-diethyl-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate
• PubChem CID: 177378944
• Molecular Formula: C31H34N2O5S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.22
• IUPAC Name: 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-4,5-diethyl-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate
• SMILES: CCC1=C[C@@]2(C(=O)N(C(=O)OCc3ccccc3)c3ccccc32)[C@H](C(=O)OC(C)(C)C)C[C@@]1(CC)N=C=S
• InChI: InChI=1S/C31H34N2O5S/c1-6-22-17-31(24(26(34)38-29(3,4)5)18-30(22,7-2)32-20-39)23-15-11-12-16-25(23)33(27(31)35)28(36)37-19-21-13-9-8-10-14-21/h8-17,24H,6-7,18-19H2,1-5H3/t24-,30+,31-/m0/s1
• InChIKey: QUCWBJAIFLMACN-IFDYJGHISA-N
• XLogP: 6.56
• TPSA: 85.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	6.56
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)-4,5-diethyl-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)-4,5-diethyl-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate (CID 177378944) is 1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-4,5-diethyl-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)-4,5-diethyl-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)-4,5-diethyl-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate is CCC1=C[C@@]2(C(=O)N(C(=O)OCc3ccccc3)c3ccccc32)[C@H](C(=O)OC(C)(C)C)C[C@@]1(CC)N=C=S.

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

The InChIKey is QUCWBJAIFLMACN-IFDYJGHISA-N. The full InChI is InChI=1S/C31H34N2O5S/c1-6-22-17-31(24(26(34)38-29(3,4)5)18-30(22,7-2)32-20-39)23-15-11-12-16-25(23)33(27(31)35)28(36)37-19-21-13-9-8-10-14-21/h8-17,24H,6-7,18-19H2,1-5H3/t24-,30+,31-/m0/s1.

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

1-O'-benzyl 1-O-tert-butyl (1R,2R,5R)-4,5-diethyl-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate has a molecular weight of 546.69 g/mol, XLogP of 6.56, 6 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)-4,5-diethyl-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate is sourced from PubChem (CID 177378944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).