(4aS,7R)-1,4a-dimethyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID: 5320341
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 408.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,7R)-1,4a-dimethyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C15H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WYTBKFXLHDEVKL-RISCZKNCSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.057 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.36 |
| Compound Name | (4aS,7R)-1,4a-dimethyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4191885999999998 |
| Inchi | InChI=1S/C15H24O4/c1-10-12-7-11(15(19,8-16)9-17)3-5-14(12,2)6-4-13(10)18/h11,16-17,19H,3-9H2,1-2H3/t11-,14+/m1/s1 |
| Smiles | CC1=C2C[C@@H](CC[C@]2(CCC1=O)C)C(CO)(CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Holosericea (Plant) Rel Props:Source_db:cmaup_ingredients