(1R,2S,4S,4aS,8aS)-4a,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,2,4-triol
PubChem CID: 16080348
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,4S,4aS,8aS)-4a,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,2,4-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C13H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNJZVIWXEFIIPW-CCJOIDDDSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.73 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.105 |
| Compound Name | (1R,2S,4S,4aS,8aS)-4a,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,2,4-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 228.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4022584 |
| Inchi | InChI=1S/C13H24O3/c1-12(2)5-4-6-13(3)9(15)7-8(14)10(16)11(12)13/h8-11,14-16H,4-7H2,1-3H3/t8-,9-,10-,11-,13+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1[C@H]([C@H](C[C@@H]2O)O)O)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients