Chrysothol
PubChem CID: 16085188
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| Compound Synonyms | Chrysothol, 911714-91-5, (1R,2S,3R,6S,7S,10R)-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecan-3-ol, (1R,3aS,4S,7R,8R,8aS)-Decahydro-1,4-dimethyl-7-(1-methylethyl)-4,8-epoxyazulen-1-ol, HY-N3585, AKOS032961730, FS-9149, DA-62306, CS-0023889 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S,3R,6S,7S,10R)-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecan-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEWNHOBTYNZGAR-FSKVPOERSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.199 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.376 |
| Compound Name | Chrysothol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0222002000000003 |
| Inchi | InChI=1S/C15H26O2/c1-9(2)10-5-8-15(4)11-6-7-14(3,16)12(11)13(10)17-15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12+,13-,14-,15+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@]2([C@H]3CC[C@@]([C@@H]3[C@@H]1O2)(C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients