(1S,3E,6E,10S)-3-(1-hydroxypropan-2-ylidene)-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-4-one
PubChem CID: 162856909
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,3E,6E,10S)-3-(1-hydroxypropan-2-ylidene)-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SVJCSSAWCKGHMZ-HQFVTIHYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.866 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.775 |
| Compound Name | (1S,3E,6E,10S)-3-(1-hydroxypropan-2-ylidene)-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-4-one |
| Prediction Hob Swissadme | 1.0 |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.2773955999999997 |
| Inchi | InChI=1S/C15H22O3/c1-10-5-4-6-15(3)14(18-15)8-12(11(2)9-16)13(17)7-10/h5,14,16H,4,6-9H2,1-3H3/b10-5+,12-11+/t14-,15-/m0/s1 |
| Smiles | C/C/1=C\CC[C@]2([C@@H](O2)C/C(=C(/C)\CO)/C(=O)C1)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Capillus-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Quadrangulata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Goniothalamus Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jacobaea Maritima (Plant) Rel Props:Source_db:cmaup_ingredients