(1S,4aS,7R,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
PubChem CID: 101412189
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | VWIYAPDYXJYDDI-QQRDMOCMSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Compound Name | (1S,4aS,7R,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 182.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.094 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 247.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 182.22 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4aS,7R,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.6345577999999998 |
| Inchi | InChI=1S/C10H14O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h4-6,8-10,12H,2-3H2,1H3/t6-,8-,9-,10+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@@H]1[C@H](OC=C2C=O)O |
| Xlogp | 1.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C10H14O3 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients