(2S)-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]propan-1-ol
PubChem CID: 163195082
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| Topological Polar Surface Area | 42.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 195.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S)-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]propan-1-ol |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C10H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZDUDSXRVQCEKT-JLIMGVALSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (2S)-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]propan-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 186.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 186.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 186.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2314561999999998 |
| Inchi | InChI=1S/C10H18O3/c1-7(5-11)8-3-4-10(2,13-8)9-6-12-9/h7-9,11H,3-6H2,1-2H3/t7-,8+,9+,10-/m0/s1 |
| Smiles | C[C@@H](CO)[C@H]1CC[C@@](O1)(C)[C@H]2CO2 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Fangshanense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Harungana Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sesamoides Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Uncaria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vasconcellea Cundinamarcensis (Plant) Rel Props:Source_db:cmaup_ingredients