[(1R,5S,6R,10S)-7-formyl-5-[(2S)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate
PubChem CID: 163056769
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,5S,6R,10S)-7-formyl-5-[(2S)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C22H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SBNUGTOVRAJHEA-JEWQEZCWSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.414 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.535 |
| Compound Name | [(1R,5S,6R,10S)-7-formyl-5-[(2S)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 344.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.638669 |
| Inchi | InChI=1S/C22H32O3/c1-14(2)7-6-8-15(3)19-11-9-16(4)20-12-10-18(13-23)21(19)22(20)25-17(5)24/h7,10,13,15,19-22H,4,6,8-9,11-12H2,1-3,5H3/t15-,19-,20+,21-,22-/m0/s1 |
| Smiles | C[C@@H](CCC=C(C)C)[C@@H]1CCC(=C)[C@H]2CC=C([C@@H]1[C@H]2OC(=O)C)C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erysimum Crepidifolium (Plant) Rel Props:Source_db:cmaup_ingredients