Bicyclosesquiphellandrene
PubChem CID: 15694800
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| Compound Synonyms | Bicyclosesquiphellandrene, 7E, 9E-Octadecadienoic acid, (1S,4R,4aR)-1-Isopropyl-4-methyl-7-methylene-1,2,3,4,4a,5,6,7-octahydronaphthalene, CHEBI:192811, 54324-03-7, (1S,4R,4aR)-4-methyl-7-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4R,4aR)-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6-hexahydro-1H-naphthalene |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNDFUOKDULDZPR-HZSPNIEDSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -6.044 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.301 |
| Compound Name | Bicyclosesquiphellandrene |
| 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 | -4.0020134 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13+,14-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C2=CC(=C)CC[C@H]12)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients