(6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-2-one
PubChem CID: 23426578
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C15H19Br2ClO |
| Prediction Swissadme | 0.0 |
| Inchi Key | GBCRADGFVBSNKZ-QEJZJMRPSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.577 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.624 |
| Compound Name | (6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 409.947 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 407.949 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 410.57 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.573377399999998 |
| Inchi | InChI=1S/C15H19Br2ClO/c1-9-10(19)7-11(16)13(2,3)15(9)6-5-14(4,18)12(17)8-15/h7,12H,1,5-6,8H2,2-4H3/t12-,14-,15-/m0/s1 |
| Smiles | C[C@@]1(CC[C@]2(C[C@@H]1Br)C(=C)C(=O)C=C(C2(C)C)Br)Cl |
| 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