Oxatub[4]arene TA4 | SBID = 2466 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 38 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | 110.76 | ||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | 19.36 | ||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 0.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C80H104O12 | ||
| M / g/mol: | 1257.67456 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: typical host
- Name: Oxatub[4]arene TA4
- Preferred Abbreviation: per-Butyl Oxatub[4]arene
- IUPAC Name:
- CAS:
- CID: -1062
- InChiKey: RDSCHXSKYCKZCY-UHFFFAOYSA-N
- InChi: InChI=1S/C80H104O12/c1-9-17-33-85-61-41-57-49-81-50-58-42-62(86-34-18-10-2)48-72-60(44-64(46-70(58)72)88-36-20-12-4)52-83-54-74-66-26-32-80(92-40-24-16-8)76(68(66)28-30-78(74)90-38-22-14-6)56-84-55-75-67-27-29-77(89-37-21-13-5)73(65(67)25-31-79(75)91-39-23-15-7)53-82-51-59-43-63(87-35-19-11-3)45-69(57)71(59)47-61/h25-32,41-48H,9-24,33-40,49-56H2,1-8H3
- CanoSmiles: CCCCOc1cc2COCc3cc(OCCCC)cc4c3cc(OCCCC)cc4COCc3c(OCCCC)ccc4c3ccc(c4COCc3c4c(c(COCc5c(c1)c2cc(c5)OCCCC)c(OCCCC)cc4)ccc3OCCCC)OCCCC
- IsoSmiles: CCCCOC1=C(COCC2=C(C=C(OCCCC)C=C3COC4)C3=CC(OCCCC)=C2)C5=CC=C(OCCCC)C(COCC6=C(OCCCC)C=CC7=C(COCC8=CC(OCCCC)=CC9=C4C=C(OCCCC)C=C98)C(OCCCC)=CC=C76)=C5C=C1
