(2R)-4-[2-[(1R,6R)-1,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
PubChem CID: 162978330
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 | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R)-4-[2-[(1R,6R)-1,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]ethyl]-2-hydroxy-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DNVMNEBSCNECGO-KYOSRNDESA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.643 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.125 |
| Compound Name | (2R)-4-[2-[(1R,6R)-1,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]ethyl]-2-hydroxy-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1723964 |
| Inchi | InChI=1S/C15H20O3/c1-10-5-4-6-11(2)15(10,3)8-7-12-9-13(16)18-14(12)17/h4-5,9,11,13,16H,1,6-8H2,2-3H3/t11-,13-,15+/m1/s1 |
| Smiles | C[C@@H]1CC=CC(=C)[C@]1(C)CCC2=C[C@@H](OC2=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients