(2S,3R,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol
PubChem CID: 21634798
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 207.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C11H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHLZKMYUVAGRFB-UKKRHICBSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.317 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.207 |
| Compound Name | (2S,3R,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 200.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 200.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0204236 |
| Inchi | InChI=1S/C11H20O3/c1-8-4-3-6-11(13-8)7-5-10(12)9(2)14-11/h8-10,12H,3-7H2,1-2H3/t8-,9-,10+,11+/m0/s1 |
| Smiles | C[C@H]1CCC[C@]2(O1)CC[C@H]([C@@H](O2)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Mamillata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients