(4aR,5S,8R,8aR)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
PubChem CID: 15275959
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| Compound Synonyms | CHEMBL509233, SCHEMBL6364466 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5S,8R,8aR)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XZKNRQNOZWYUMT-RMRHIDDWSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.689 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.217 |
| Compound Name | (4aR,5S,8R,8aR)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.877401 |
| Inchi | InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)7-12(11)13/h7,9,11-13,17H,5-6,8H2,1-4H3/t11-,12-,13+,15+/m0/s1 |
| Smiles | CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1=O)(C)O)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all