(1S,2S,5R,8R,9S)-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid
PubChem CID: 163185071
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,5R,8R,9S)-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CHNBWELDSKEAGB-AGFYPYCWSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.242 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.7 |
| Compound Name | (1S,2S,5R,8R,9S)-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8540018 |
| Inchi | InChI=1S/C15H22O2/c1-9-4-7-15-10(2)11(13(16)17)8-14(15,3)6-5-12(9)15/h8-10,12H,4-7H2,1-3H3,(H,16,17)/t9-,10+,12+,14+,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]23[C@@H]1CC[C@@]2(C=C([C@H]3C)C(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Africana (Plant) Rel Props:Source_db:cmaup_ingredients