Teuclatriol
PubChem CID: 91884970
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| Compound Synonyms | Teuclatriol, 152110-17-3, (1S,3aR,4R,7S,8R,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol, (1S,3AR,4R,7S,8R,8aR)-7-isopropyl-1,4-dimethyldecahydroazulene-1,4,8-triol, GLXC-16676, HY-N1159, AKOS032961733, FS-10409, CS-0016449, 1alpha,5beta-Guaiane-4beta,6beta,10alpha-triol |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3aR,4R,7S,8R,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXQOZINRAFPQEX-QFEQQRJNSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.763 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.598 |
| Compound Name | Teuclatriol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 256.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5101932 |
| Inchi | InChI=1S/C15H28O3/c1-9(2)10-5-7-14(3,17)11-6-8-15(4,18)12(11)13(10)16/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12+,13+,14+,15-/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@]([C@@H]2CC[C@]([C@H]2[C@@H]1O)(C)O)(C)O |
| Nring | 2.0 |
| 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 Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients