Aphanamol I
PubChem CID: 11031884
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| Compound Synonyms | Aphanamol I, (1S,3aR,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one, Aphanamol-I, 91410-61-6 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,3aR,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GOLVWBBRGXFBMA-KCQAQPDRSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.885 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.489 |
| Compound Name | Aphanamol I |
| Prediction Hob Swissadme | 0.0 |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5405009999999995 |
| Inchi | InChI=1S/C15H24O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8,10,12-13,16H,4-7,9H2,1-3H3/t12-,13-,15+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@]2([C@H]1C=C(CCC2=O)CO)C |
| 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