Aciphyllic acid
PubChem CID: 171568
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| Compound Synonyms | Aciphyllic acid, 57110-46-0, 2-[(5S,8S,8aS)-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acid, DTXSID50205740, 5-Azuleneacetic acid, 1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-alpha-methylene-, (5S-(5alpha,8beta,8aalpha))-, Aciphyllate, 2-((5S,8S,8aS)-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl)prop-2-enoic acid, DTXCID80128231 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(5S,8S,8aS)-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HEIJYTOSZVGQPT-XDTLVQLUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.999 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.955 |
| Compound Name | Aciphyllic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2164522 |
| Inchi | InChI=1S/C15H22O2/c1-9-4-6-12(11(3)15(16)17)8-14-10(2)5-7-13(9)14/h9,12-13H,3-8H2,1-2H3,(H,16,17)/t9-,12-,13-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H](CC2=C(CC[C@@H]12)C)C(=C)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients