(3S,3aS,6R,8aS)-3,7,7-Trimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulene
PubChem CID: 12304853
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| Compound Synonyms | Khusene, 18444-94-5, Zizaene, (1S,2S,5S,8R)-2,7,7-trimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane, (3S,3aS,6R,8aS)-3,7,7-Trimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulene, (3S)-2,3,4,5,6,7,8,8aalpha-Octahydro-3,7,7-trimethyl-8-methylene-1H-3aalpha,6alpha-methanoazulene, VBZRHXLPRWBPEH-ZGFBFQLVSA-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 | 312.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,5S,8R)-2,7,7-trimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBZRHXLPRWBPEH-ZGFBFQLVSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.199 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.307 |
| Compound Name | (3S,3aS,6R,8aS)-3,7,7-Trimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulene |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3074134 |
| Inchi | InChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12+,13+,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@]13CC[C@H](C3)C(C2=C)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cussonia Bancoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lippia Alba (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Nicotiana Rustica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all