Filifolinol
PubChem CID: 44567192
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| Compound Synonyms | Filifolinol, methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro(3H-1-benzofuran-2,1'-cyclohexane)-5-carboxylate, methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate, CHEMBL449167 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C18H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BGEVVKDFAMDZGO-BKGUAONASA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.64 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.952 |
| Compound Name | Filifolinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 304.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.014611381818182 |
| Inchi | InChI=1S/C18H24O4/c1-11-5-8-15(19)17(2,3)18(11)10-13-9-12(16(20)21-4)6-7-14(13)22-18/h6-7,9,11,15,19H,5,8,10H2,1-4H3/t11-,15+,18+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](C([C@@]12CC3=C(O2)C=CC(=C3)C(=O)OC)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Salviiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all