(3aS,5aR,6R,8aR)-6-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3a-methoxy-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one
PubChem CID: 14584692
Connections displayed (default: 10).
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aS,5aR,6R,8aR)-6-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3a-methoxy-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C22H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCFUSYHGZLEMJM-KBDLDJDESA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -5.45 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.363 |
| Compound Name | (3aS,5aR,6R,8aR)-6-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3a-methoxy-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.8776682000000005 |
| Inchi | InChI=1S/C22H34O3/c1-14(2)15(3)7-8-16(4)17-9-10-18-19-13-20(23)25-22(19,24-6)12-11-21(17,18)5/h7-8,13-18H,9-12H2,1-6H3/b8-7+/t15-,16-,17-,18+,21-,22+/m1/s1 |
| Smiles | C[C@H](/C=C/[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=CC(=O)O3)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Adenophora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Selaginella Involvens (Plant) Rel Props:Source_db:cmaup_ingredients