(1R,3aS,4R,8aR)-Decahydro-4,8,8-trimethyl-9-methylene-1,4-methanoazulene
PubChem CID: 1201520
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| Compound Synonyms | (-)-longifolene, DTXSID401150472, (1R,3aS,4R,8aR)-4,8,8-trimethyl-9-methylenedecahydro-1,4-methanoazulene, (1R,3aS,4R,8aR)-4,8,8-trimethyl-9-methylidenedecahydro-1,4-methanoazulene, 16846-09-6, (1R,3aS,4R,8aR)-Decahydro-4,8,8-trimethyl-9-methylene-1,4-methanoazulene, (1S,2R,7R,9R)-3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane, CHEBI:49286, DTXCID701582026, LMPR0103500018, Q27121595 |
|---|---|
| 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;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,7R,9R)-3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDSNLYSELAIEBU-XPCVCDNBSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -6.186 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.623 |
| Compound Name | (1R,3aS,4R,8aR)-Decahydro-4,8,8-trimethyl-9-methylene-1,4-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/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m0/s1 |
| Smiles | C[C@@]12CCCC([C@H]3[C@@H]1CC[C@H]3C2=C)(C)C |
| Nring | 3.0 |
| 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 Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Scapania Undulata (Plant) Rel Props:Source_db:cmaup_ingredients