(1S,4aS,6S,8aS)-1-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID: 102135970
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4aS,6S,8aS)-1-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RMMDUVXDOCBRSC-OSXSXUCASA-N |
| Fcsp3 | 0.7 |
| Logs | -4.521 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.86 |
| Compound Name | (1S,4aS,6S,8aS)-1-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8877333999999992 |
| Inchi | InChI=1S/C20H30O3/c1-12(2)8-16(21)9-13(3)15-6-7-20(5)17(11-15)14(4)10-18(22)19(20)23/h8,10,13,15,17,19,23H,6-7,9,11H2,1-5H3/t13-,15+,17+,19-,20+/m1/s1 |
| Smiles | CC1=CC(=O)[C@H]([C@@]2([C@H]1C[C@H](CC2)[C@H](C)CC(=O)C=C(C)C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Laburnum Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients