(5S,8S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-8-ol
PubChem CID: 23627125
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| Compound Synonyms | CHEMBL400521 |
|---|---|
| Topological Polar Surface Area | 33.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5S,8S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H18O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRWPAGVTPFFNTL-UFBFGSQYSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -4.109 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.504 |
| Compound Name | (5S,8S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-8-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 230.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7260681058823524 |
| Inchi | InChI=1S/C15H18O2/c1-8-4-5-12(16)11-6-13-15(9(2)7-17-13)10(3)14(8)11/h6-8,12,16H,4-5H2,1-3H3/t8-,12-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H](C2=CC3=C(C(=CO3)C)C(=C12)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all