(E)-1-[(1S,2R,4aR,8aS)-1,2,4a-trihydroxy-2,5,5,8a-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]-3-methylpent-3-en-2-one
PubChem CID: 102065944
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| Compound Synonyms | CHEMBL3600944 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (E)-1-[(1S,2R,4aR,8aS)-1,2,4a-trihydroxy-2,5,5,8a-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]-3-methylpent-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYUIIMQERZUJOC-ZOPCPIMVSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.886 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.122 |
| Compound Name | (E)-1-[(1S,2R,4aR,8aS)-1,2,4a-trihydroxy-2,5,5,8a-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]-3-methylpent-3-en-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6054256000000002 |
| Inchi | InChI=1S/C20H34O4/c1-7-14(2)15(21)13-20(24)17(5)10-8-9-16(3,4)19(17,23)12-11-18(20,6)22/h7,22-24H,8-13H2,1-6H3/b14-7+/t17-,18+,19+,20-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)C[C@@]1([C@]2(CCCC([C@@]2(CC[C@@]1(C)O)O)(C)C)C)O |
| 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