(1R,5R,7S)-9-bromo-8,8-dimethyl-11-methylidene-5-prop-1-en-2-yl-2,4-dioxabicyclo[5.3.1]undec-9-ene
PubChem CID: 163005894
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 | 409.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,5R,7S)-9-bromo-8,8-dimethyl-11-methylidene-5-prop-1-en-2-yl-2,4-dioxabicyclo[5.3.1]undec-9-ene |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C15H21BrO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQERDPIYHVBRCF-YNEHKIRRSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.356 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.849 |
| Compound Name | (1R,5R,7S)-9-bromo-8,8-dimethyl-11-methylidene-5-prop-1-en-2-yl-2,4-dioxabicyclo[5.3.1]undec-9-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.072 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.072 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 313.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.210857000000001 |
| Inchi | InChI=1S/C15H21BrO2/c1-9(2)12-6-11-10(3)13(18-8-17-12)7-14(16)15(11,4)5/h7,11-13H,1,3,6,8H2,2,4-5H3/t11-,12+,13+/m0/s1 |
| Smiles | CC(=C)[C@H]1C[C@H]2C(=C)[C@@H](C=C(C2(C)C)Br)OCO1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Solanum Aethiopicum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients