(3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one
PubChem CID: 102233552
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C15H20BrClO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLTCUZKWEBWLIY-RZOCALEESA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.482 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.085 |
| Compound Name | (3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.034 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.034 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 347.67 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.131316 |
| Inchi | InChI=1S/C15H20BrClO2/c1-9-6-11(18)13(16)14(2,3)15(9)5-4-10(8-17)12(19)7-15/h8,11,13,18H,1,4-7H2,2-3H3/b10-8-/t11-,13-,15+/m1/s1 |
| Smiles | CC1([C@@H]([C@@H](CC(=C)[C@@]12CC/C(=C/Cl)/C(=O)C2)O)Br)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Canavalia Gladiata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helleborus Odorus (Plant) Rel Props:Source_db:cmaup_ingredients