(E)-1-[(1R,2R,4aR,8aR)-2,4a-dihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-3-en-2-one
PubChem CID: 15329765
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| Compound Synonyms | CHEMBL3600946 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (E)-1-[(1R,2R,4aR,8aR)-2,4a-dihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GCFLWOHNWFXNSV-HKAOSCSESA-N |
| Fcsp3 | 0.85 |
| Logs | -4.355 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.898 |
| Compound Name | (E)-1-[(1R,2R,4aR,8aR)-2,4a-dihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-3-en-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8212318 |
| Inchi | InChI=1S/C20H34O3/c1-7-14(2)15(21)13-16-18(5)10-8-9-17(3,4)20(18,23)12-11-19(16,6)22/h7,16,22-23H,8-13H2,1-6H3/b14-7+/t16-,18-,19-,20-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)C[C@@H]1[C@]2(CCCC([C@@]2(CC[C@@]1(C)O)O)(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scapania Undulata (Plant) Rel Props:Source_db:cmaup_ingredients