5-Hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl acetate
PubChem CID: 54577122
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1269839-24-8, 5-Hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl acetate, 3,5-Heptanediol, 1,7-bis(4-hydroxyphenyl)-, 3-acetate, (3R,5R)-, (3R,5R)-5-Hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl acetate, CHEMBL1824573, AKOS032961878, FS-8764, CS-0159068, [(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl] acetate |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C21H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMFLPOLVWWPIPP-NHCUHLMSSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.69 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.971 |
| Compound Name | 5-Hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.163029261538462 |
| Inchi | InChI=1S/C21H26O5/c1-15(22)26-21(13-7-17-4-10-19(24)11-5-17)14-20(25)12-6-16-2-8-18(23)9-3-16/h2-5,8-11,20-21,23-25H,6-7,12-14H2,1H3/t20-,21-/m1/s1 |
| Smiles | CC(=O)O[C@H](CCC1=CC=C(C=C1)O)C[C@@H](CCC2=CC=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aeruginosa (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Curcuma Amada (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Curcuma Angustifolia (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Curcuma Caesia (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Curcuma Domestica (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Curcuma Heyneana (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Curcuma Inodora (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Curcuma Mangga (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Curcuma Montana (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Curcuma Petiolata (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Curcuma Pseudomontana (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Curcuma Rubescens (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Curcuma Xanthorrhiza (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Curcuma Zanthorrhiza (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Curcuma Zerumbet (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Murraya Kwangsiensis (Plant) Rel Props:Reference: