carboxylate pillar[6]arene | SBID = 1446 | Compound | Custom Molecule

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 22
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 12.0
Number of H-Bond Acceptors: 36.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C66H62O36
M / g/mol: 1431.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, pillararene, typical host
  • Name: carboxylate pillar[6]arene
  • Preferred Abbreviation: P6A-(CH2COOH)
  • IUPAC Name:
  • CAS:
  • CID: -534
  • InChiKey: GRFACYXUEIAQGM-SYIFUDGMSA-N
  • InChi: InChI=1S/C66H62O36/c67-55(68)21-91-45-9-31-1-35-11-48(94-24-58(73)74)36(12-47(35)93-23-57(71)72)2-32-10-46(92-22-56(69)70)34(8-44(32)20-102-66(89)90)4-38-14-52(98-28-62(81)82)40(16-50(38)96-26-60(77)78)6-42-18-53(99-29-63(83)84)41(17-54(42)100-30-64(85)86)5-39-15-49(95-25-59(75)76)37(13-51(39)97-27-61(79)80)3-33(45)7-43(31)19-101-65(87)88/h7-18,37,49H,1-6,19-30H2,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/t37-,49+/m0/s1
  • CanoSmiles: O=C(COC1=CC(CC2=C(OCC(O)=O)C=C(C(OCC(O)=O)=C2)CC3=CC(COC(O)=O)=C(C4)C=C3OCC(O)=O)=C(OCC(O)=O)C=C1CC5=C[C@@H](OCC(O)=O)[C@H](C=C5OCC(O)=O)CC6=CC(COC(O)=O)=C(C=C6OCC(O)=O)CC7=C(OCC(O)=O)C=C4C(OCC(O)=O)=C7)O
  • IsoSmiles: O=C(COC1=CC(CC2=C(OCC(O)=O)C=C(C(OCC(O)=O)=C2)CC3=CC(COC(O)=O)=C(C4)C=C3OCC(O)=O)=C(OCC(O)=O)C=C1CC5=C[C@@H](OCC(O)=O)[C@H](C=C5OCC(O)=O)CC6=CC(COC(O)=O)=C(C=C6OCC(O)=O)CC7=C(OCC(O)=O)C=C4C(OCC(O)=O)=C7)O