(1R,3S,5S,7R)-9-bromo-10,10-dimethyl-11-methylidene-3-prop-1-en-2-yl-4,6-dioxatricyclo[5.3.1.01,5]undec-8-ene
PubChem CID: 162876224
Connections displayed (default: 10).
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| Topological Polar Surface Area | 18.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 477.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3S,5S,7R)-9-bromo-10,10-dimethyl-11-methylidene-3-prop-1-en-2-yl-4,6-dioxatricyclo[5.3.1.01,5]undec-8-ene |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C15H19BrO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IROWDEUHPAJARI-OICBVUGWSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.86 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.514 |
| Compound Name | (1R,3S,5S,7R)-9-bromo-10,10-dimethyl-11-methylidene-3-prop-1-en-2-yl-4,6-dioxatricyclo[5.3.1.01,5]undec-8-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.057 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.057 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 311.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1038578 |
| Inchi | InChI=1S/C15H19BrO2/c1-8(2)11-7-15-9(3)10(17-13(15)18-11)6-12(16)14(15,4)5/h6,10-11,13H,1,3,7H2,2,4-5H3/t10-,11+,13-,15+/m1/s1 |
| Smiles | CC(=C)[C@@H]1C[C@@]23[C@@H](O1)O[C@@H](C2=C)C=C(C3(C)C)Br |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Solanum Aethiopicum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients