(2S,3R,4S,5R,6R)-2-[[(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-methyloxane-3,4,5-triol
PubChem CID: 101589111
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[[(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C21H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ADTKBYFVTQHAKW-SUTVCERISA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -3.833 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.873 |
| Compound Name | (2S,3R,4S,5R,6R)-2-[[(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0498867999999995 |
| Inchi | InChI=1S/C21H36O5/c1-12(2)14-7-10-20(4)8-6-9-21(5,15(20)11-14)26-19-18(24)17(23)16(22)13(3)25-19/h13-19,22-24H,1,6-11H2,2-5H3/t13-,14-,15+,16+,17+,18-,19+,20+,21+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@]2(CCC[C@@]3([C@@H]2C[C@@H](CC3)C(=C)C)C)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:cmaup_ingredients