(1R,2S,4aS,5S,8S,8aS)-2,5-dimethyl-8-propan-2-yl-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2,5-triol
PubChem CID: 11807303
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| 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 | (1R,2S,4aS,5S,8S,8aS)-2,5-dimethyl-8-propan-2-yl-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MOTZIEZYHAAEBY-SOAFEQHCSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.238 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.934 |
| Compound Name | (1R,2S,4aS,5S,8S,8aS)-2,5-dimethyl-8-propan-2-yl-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2,5-triol |
| 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)13(16)12(10)11/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]2[C@H]1[C@H]([C@@](CC2)(C)O)O)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients