4-[(2R,3S,4R,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]-2-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]phenol
PubChem CID: 162961410
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-[(2R,3S,4R,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]-2-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C27H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWPBAUQJGYNNLT-XBNZRZBRSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.083 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.551 |
| Compound Name | 4-[(2R,3S,4R,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]-2-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.30198201935484 |
| Inchi | InChI=1S/C27H30O4/c1-16(14-19-4-9-22(28)10-5-19)24-15-21(8-13-25(24)30)27-18(3)17(2)26(31-27)20-6-11-23(29)12-7-20/h4-13,15-18,26-30H,14H2,1-3H3/t16-,17-,18+,26+,27-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H](O[C@@H]1C2=CC=C(C=C2)O)C3=CC(=C(C=C3)O)[C@H](C)CC4=CC=C(C=C4)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Caulerpa Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Delphinium Shawurense (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Fagraea Gracilipes (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Garcinia Xipshuanbannaensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Gutierrezia Lucida (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Helichrysum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Iryanthera Paraensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Lathyrus Nissolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Leonurus Persicus (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Magnolia Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Peltogyne Porphyrocardia (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pinus Brutia (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Ratibida Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients