Cyclobuta[1,2:3,4]dicyclopentene, decahydro-3a-methyl-6-methylene-1-(1-methylethyl)-, [1S-(1alpha,3aalpha,3bbeta,6abeta,6balpha)]-
PubChem CID: 6432514
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| Compound Synonyms | .beta.-Bourbonene, Cyclobuta[1,2:3,4]dicyclopentene, 1,2,3,3a,3b.beta.,4,5,6,6a.beta.,6b.alpha.-decahydro-1.alpha.-isopropyl-3a.alpha.-methyl-6-methylene-, Cyclobuta[1,2:3,4]dicyclopentene, decahydro-3a-methyl-6-methylene-1-(1-methylethyl)-, [1S-(1.alpha.,3a.alpha.,3b.beta.,6a.beta.,6b.alpha.)]-, (-)-.beta.-Bourbonene, YIRAHEODBQONHI-CQYKSGMSSA-N, [1S-[1.alpha.,3a.alpha.,3b.beta.,6a.beta.,6b.alpha.]]-Cyclobuta[1,2:3,4]dicyclopentene-decahydro-3a-methyl-6-methylene-1-[1-methylethyl], Cyclobuta[1,2:3,4]dicyclopentene, decahydro-3a-methyl-6-methylene-1-(1-methylethyl)-, (1.alpha.,3a.alpha.,3b.beta.,6a.beta.,6b.alpha.)- |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,8S)-1-methyl-5-methylidene-8-propan-2-yltricyclo[5.3.0.02,6]decane |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIRAHEODBQONHI-CQYKSGMSSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.863 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.206 |
| Compound Name | Cyclobuta[1,2:3,4]dicyclopentene, decahydro-3a-methyl-6-methylene-1-(1-methylethyl)-, [1S-(1alpha,3aalpha,3bbeta,6abeta,6balpha)]- |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0083134 |
| Inchi | InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12?,13?,14?,15-/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@]2(C1C3C2CCC3=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients