(1R,5R,9S)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one
PubChem CID: 7067857
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,5R,9S)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C14H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSFUDCIRZBAPDS-GRYCIOLGSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -2.83 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.217 |
| Compound Name | (1R,5R,9S)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5225335999999996 |
| Inchi | InChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3/t10-,11+,12-/m1/s1 |
| Smiles | CC1(C[C@@H]2[C@@H]1CCC(=C)[C@@H](CCC2=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients