(2S,3R,4aS,8aR)-3-tert-butyl-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
PubChem CID: 157009793
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | RDBMNHJYYPKUNW-RZLSGREXSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | [2S-(2alpha,3beta,4aalpha,8abeta)]-Decahydro-3-hydroxy-alpha,alpha,4a-trimethyl-8-methylene-2-naphthalenemethanol |
| Heavy Atom Count | 17.0 |
| Compound Name | (2S,3R,4aS,8aR)-3-tert-butyl-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol |
| Description | Arctiol is a member of the class of compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids are sesquiterpenoids with a structure based on the eudesmane skeleton. Arctiol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Arctiol can be found in burdock, which makes arctiol a potential biomarker for the consumption of this food product. |
| Exact Mass | 236.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.214 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 236.39 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,4aS,8aR)-3-tert-butyl-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C16H28O/c1-11-7-6-8-16(5)10-14(17)13(9-12(11)16)15(2,3)4/h12-14,17H,1,6-10H2,2-5H3/t12-,13-,14-,16+/m0/s1 |
| Smiles | C[C@]12CCCC(=C)[C@@H]1C[C@@H]([C@H](C2)O)C(C)(C)C |
| Xlogp | 4.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C16H28O |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all