[(5E,9E)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate
PubChem CID: 24936992
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| Compound Synonyms | SCHEMBL13394033 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(5E,9E)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Is Pains | False |
| Molecular Formula | C22H36O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HVBACKJYWZTKCA-NVJLSHBWSA-N |
| Fcsp3 | 0.7727272727272727 |
| Rotatable Bond Count | 3.0 |
| Compound Name | [(5E,9E)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.266 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 348.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 348.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.7701674 |
| Inchi | InChI=1S/C22H36O3/c1-16(2)22-13-12-18(4)9-7-8-17(3)10-11-20(24-19(5)23)21(6,25-22)14-15-22/h8,12,16,20H,7,9-11,13-15H2,1-6H3/b17-8+,18-12+ |
| Smiles | C/C/1=C\CC/C(=C/CC2(CCC(O2)(C(CC1)OC(=O)C)C)C(C)C)/C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients