14-Hydroxyisocaryophyllene
PubChem CID: 12300116
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| Compound Synonyms | 14-Hydroxyisocaryophyllene, .beta.-Caryophyllene, 14-oxy, MGIQTXDHQJGPEZ-BARLUBHISA-N, AKOS026670056, 79768-25-5, 14-Hydroxy-cis-caryophyllene, [1R-(1R*,4E,9S*)]-11,11-Dimethyl-8-methylenebicyclo[7.2.0]undec-4-ene-4-methanol, (1R,4E,9S)-11,11-Dimethyl-8-methylenebicyclo[7.2.0]undec-4-ene-4-methanol, |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,4E,9S)-11,11-dimethyl-8-methylidene-4-bicyclo[7.2.0]undec-4-enyl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 1.0 |
| Inchi Key | MGIQTXDHQJGPEZ-BARLUBHISA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.447 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.879 |
| Compound Name | 14-Hydroxyisocaryophyllene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1121072 |
| Inchi | InChI=1S/C15H24O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h6,13-14,16H,1,4-5,7-10H2,2-3H3/b12-6+/t13-,14-/m1/s1 |
| Smiles | CC1(C[C@H]2[C@H]1CC/C(=C\CCC2=C)/CO)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyclamen Neapolitanum (Plant) Rel Props:Source_db:cmaup_ingredients