cis-beta-Guaiene
PubChem CID: 15560253
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| Compound Synonyms | beta-Guaiene, cis-.beta.-Guaiene, GIBQERSGRNPMEH-VXGBXAGGSA-N |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,4R)-1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIBQERSGRNPMEH-VXGBXAGGSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.017 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.585 |
| Compound Name | cis-beta-Guaiene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6711133999999994 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3/t11-,12-/m1/s1 |
| Smiles | C[C@@H]1CCC(=C(C)C)CC2=C1CC[C@H]2C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients