(E)-4-[(1S,3R,4aS,5S,8aR)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one
PubChem CID: 162674406
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| Compound Synonyms | CHEMBL4799094 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-4-[(1S,3R,4aS,5S,8aR)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C18H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JXOIHUQGYNBPCC-PZULFZRDSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -0.965 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.107 |
| Compound Name | (E)-4-[(1S,3R,4aS,5S,8aR)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8787977999999996 |
| Inchi | InChI=1S/C18H28O3/c1-12(20)6-7-14-13(2)15(21)10-16-17(3,11-19)8-5-9-18(14,16)4/h6-7,14-16,19,21H,2,5,8-11H2,1,3-4H3/b7-6+/t14-,15-,16-,17-,18+/m1/s1 |
| Smiles | CC(=O)/C=C/[C@@H]1C(=C)[C@@H](C[C@H]2[C@]1(CCC[C@]2(C)CO)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amentotaxus Argotaenia (Plant) Rel Props:Source_db:cmaup_ingredients