(1R,9S,12R)-4-bromo-9-(bromomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID: 15386537
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| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,9S,12R)-4-bromo-9-(bromomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C15H18Br2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWQMSPLOQAUGPT-VCTAVGKDSA-N |
| Fcsp3 | 0.6 |
| Logs | -6.838 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.743 |
| Compound Name | (1R,9S,12R)-4-bromo-9-(bromomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 373.97 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.972 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 374.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6476858666666665 |
| Inchi | InChI=1S/C15H18Br2O/c1-9-6-13-11(7-12(9)17)14(3)4-5-15(8-16,18-13)10(14)2/h6-7,10H,4-5,8H2,1-3H3/t10-,14-,15-/m1/s1 |
| Smiles | C[C@@H]1[C@]2(CC[C@@]1(OC3=C2C=C(C(=C3)C)Br)CBr)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients