Guaia-6,9-diene
PubChem CID: 6427475
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| Compound Synonyms | Guaia-6,9-diene, (1xi,4xi,5xi)-guaia-6,9-diene, 1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene, Guaja-6,9-diene, CHEBI:49206, RCMUGHFHXFHKNW-UHFFFAOYSA-N, Guaia-6,9-diene, 1S,2R,5S, Q27121530, 7-isopropyl-1,4-dimethyl-1,2,3,3a,6,8a-hexahydroazulene, 1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,6,8a-hexahydroazulene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCMUGHFHXFHKNW-UHFFFAOYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.554 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.588 |
| Compound Name | Guaia-6,9-diene |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7437134 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3 |
| Smiles | CC1CCC2C1C=C(CC=C2C)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all