(1S,4S)-1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]-2,3-dioxabicyclo[2.2.2]oct-5-ene
PubChem CID: 162995950
Connections displayed (default: 10).
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| Topological Polar Surface Area | 18.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4S)-1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]-2,3-dioxabicyclo[2.2.2]oct-5-ene |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQQPBZXRTDBTDG-KFWWJZLASA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.218 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.597 |
| Compound Name | (1S,4S)-1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]-2,3-dioxabicyclo[2.2.2]oct-5-ene |
| 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 | -3.586600999999999 |
| Inchi | InChI=1S/C15H24O2/c1-12(2)6-5-7-13(3)15-10-8-14(4,9-11-15)16-17-15/h6,8,10,13H,5,7,9,11H2,1-4H3/t13-,14-,15+/m1/s1 |
| Smiles | C[C@H](CCC=C(C)C)[C@@]12CC[C@@](C=C1)(OO2)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Flourensia Cernua (Plant) Rel Props:Source_db:cmaup_ingredients