(1R,7S,8S)-8-hydroxy-2,8-dimethyl-5-propan-2-ylidene-11-oxabicyclo[5.3.1]undec-2-en-4-one
PubChem CID: 172037606
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 | 429.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,7S,8S)-8-hydroxy-2,8-dimethyl-5-propan-2-ylidene-11-oxabicyclo[5.3.1]undec-2-en-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZKDYZNXKFSJRK-ILXRZTDVSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.84 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.037 |
| Compound Name | (1R,7S,8S)-8-hydroxy-2,8-dimethyl-5-propan-2-ylidene-11-oxabicyclo[5.3.1]undec-2-en-4-one |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5134955999999997 |
| Inchi | InChI=1S/C15H22O3/c1-9(2)11-8-14-15(4,17)6-5-13(18-14)10(3)7-12(11)16/h7,13-14,17H,5-6,8H2,1-4H3/t13-,14+,15+/m1/s1 |
| Smiles | CC1=CC(=O)C(=C(C)C)C[C@H]2[C@@](CC[C@H]1O2)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients