(4S,4aS,5S,8aS)-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4,8a-diol
PubChem CID: 5317427
Connections displayed (default: 10).
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| Topological Polar Surface Area | 53.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,4aS,5S,8aS)-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4,8a-diol |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEEFWFDZIRSXDP-PUPMMZHASA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.056 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.497 |
| Compound Name | (4S,4aS,5S,8aS)-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4,8a-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0151511555555555 |
| Inchi | InChI=1S/C15H22O3/c1-9-8-18-11-7-15(17)6-4-5-10(2)14(15,3)13(16)12(9)11/h8,10,13,16-17H,4-7H2,1-3H3/t10-,13+,14-,15-/m0/s1 |
| Smiles | C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C2)OC=C3C)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Farfugium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients