(1S,6R,7R,8S)-1-methyl-3-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decane
PubChem CID: 157009952
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| Compound Synonyms | beta-Ylangene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Description | Beta-ylangene can be found in peppermint and spearmint, which makes beta-ylangene a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,6R,7R,8S)-1-methyl-3-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decane |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Is Pains | False |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPVZPMJSRSWJHQ-ZVQPBLDFSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 1.0 |
| Synonyms | &beta, -yalangene, &beta, -ylangene, beta-Ylangene |
| Compound Name | (1S,6R,7R,8S)-1-methyl-3-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13+,14?,15-/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@]2([C@H]3[C@@H]1C2C(=C)CC3)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients