(1R,2R,4aR,8aR)-2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,8a-diol
PubChem CID: 137649022
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4075450 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,4aR,8aR)-2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,8a-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AOMWFHLGGQJQBA-GBOPCIDUSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.258 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.839 |
| Compound Name | (1R,2R,4aR,8aR)-2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,8a-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5228940000000004 |
| Inchi | InChI=1S/C15H26O3/c1-10-6-5-8-14(4)9-7-11(13(2,3)17)12(16)15(10,14)18/h11-12,16-18H,1,5-9H2,2-4H3/t11-,12-,14-,15+/m1/s1 |
| Smiles | C[C@]12CCCC(=C)[C@@]1([C@@H]([C@@H](CC2)C(C)(C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients