(3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
PubChem CID: 11459313
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLJQSNNKIQSGBT-UHXUCMFUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.531 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.829 |
| Compound Name | (3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3938964 |
| Inchi | InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h10-11,13,16H,1,4-7H2,2-3H3/t10-,11-,13-,15-/m0/s1 |
| Smiles | CC1=C2[C@@H]3[C@@H](CC[C@]2(CC[C@@H]1O)C)C(=C)C(=O)O3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Scaberula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Balanophora Harlandii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Biglandulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lupinus Cosentinii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Polemonium Caeruleum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Ledermannii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Davidii (Plant) Rel Props:Source_db:cmaup_ingredients