Methylcarboxylate-substituted Calix[4]arene | SBID = 1574 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 6
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 4.0
Number of H-Bond Acceptors: 12.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C36H32O12
M / g/mol: 656.63208
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host, macrocycle, calixarene
  • Name: Methylcarboxylate-substituted Calix[4]arene
  • Preferred Abbreviation: Cx4-CH2COOH
  • IUPAC Name:
  • CAS:
  • CID: -629
  • InChiKey: HELAFFZHUIFFAR-UHFFFAOYSA-N
  • InChi: InChI=1S/C36H32O12/c37-29(38)17-45-33-21-5-1-6-22(33)14-24-8-3-10-26(35(24)47-19-31(41)42)16-28-12-4-11-27(36(28)48-20-32(43)44)15-25-9-2-7-23(13-21)34(25)46-18-30(39)40/h1-12H,13-20H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
  • CanoSmiles: OC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)O)Cc1c(c(Cc3c(c(C2)ccc3)OCC(=O)O)ccc1)OCC(=O)O
  • IsoSmiles: O=C(COC1=C2C=CC=C1CC3=CC=CC(CC4=CC=CC(CC(C=CC=C5C2)=C5OCC(O)=O)=C4OCC(O)=O)=C3OCC(O)=O)O