(1S,2R,3R,5S,6S,8R,9S)-3,9-dihydroxy-2,8-dimethyl-5-propan-2-yltricyclo[4.4.0.02,8]decan-7-one
PubChem CID: 163081696
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,3R,5S,6S,8R,9S)-3,9-dihydroxy-2,8-dimethyl-5-propan-2-yltricyclo[4.4.0.02,8]decan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NHHXJYJHKZKLBD-RVXSEFIVSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.575 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.746 |
| Compound Name | (1S,2R,3R,5S,6S,8R,9S)-3,9-dihydroxy-2,8-dimethyl-5-propan-2-yltricyclo[4.4.0.02,8]decan-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3654948 |
| Inchi | InChI=1S/C15H24O3/c1-7(2)8-5-10(16)14(3)9-6-11(17)15(14,4)13(18)12(8)9/h7-12,16-17H,5-6H2,1-4H3/t8-,9-,10+,11-,12-,14-,15+/m0/s1 |
| Smiles | CC(C)[C@@H]1C[C@H]([C@@]2([C@@H]3[C@H]1C(=O)[C@]2([C@H](C3)O)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Conspersa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynochthodes Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligustrum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mespilus Germanica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mikania Luetzelburgii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pittosporum Brevicalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sideritis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Solanum Euacanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Ungernia Victoris (Plant) Rel Props:Source_db:cmaup_ingredients