4,6,6-Trimethyl-2-(3-methylbuta-1,3-dienyl)-3-oxatricyclo[5.1.0.0(2,4)]octane
PubChem CID: 5369926
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| Compound Synonyms | 4,6,6-Trimethyl-2-(3-methylbuta-1,3-dienyl)-3-oxatricyclo[5.1.0.0(2,4)]octane, JEWBTTPLZBTNTA-VOTSOKGWSA-N |
|---|---|
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,6,6-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]-3-oxatricyclo[5.1.0.02,4]octane |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEWBTTPLZBTNTA-VOTSOKGWSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.049 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.249 |
| Compound Name | 4,6,6-Trimethyl-2-(3-methylbuta-1,3-dienyl)-3-oxatricyclo[5.1.0.0(2,4)]octane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4809079999999994 |
| Inchi | InChI=1S/C15H22O/c1-10(2)6-7-15-12-8-11(12)13(3,4)9-14(15,5)16-15/h6-7,11-12H,1,8-9H2,2-5H3/b7-6+ |
| Smiles | CC(=C)/C=C/C12C3CC3C(CC1(O2)C)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients