[(2R,5R,6R,8S,9S,11R)-2,8-dibromo-9-chloro-5-hydroxy-1,1,5,9-tetramethylspiro[5.5]undecan-11-yl] acetate
PubChem CID: 23425307
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,5R,6R,8S,9S,11R)-2,8-dibromo-9-chloro-5-hydroxy-1,1,5,9-tetramethylspiro[5.5]undecan-11-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C17H27Br2ClO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HIEJSMLBNOIBOO-YEOSBJMGSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -5.0 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.421 |
| Compound Name | [(2R,5R,6R,8S,9S,11R)-2,8-dibromo-9-chloro-5-hydroxy-1,1,5,9-tetramethylspiro[5.5]undecan-11-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 474.0 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.002 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4984982 |
| Inchi | InChI=1S/C17H27Br2ClO3/c1-10(21)23-13-9-15(4,20)12(19)8-17(13)14(2,3)11(18)6-7-16(17,5)22/h11-13,22H,6-9H2,1-5H3/t11-,12+,13-,15+,16-,17+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@]([C@H](C[C@]12[C@](CC[C@H](C2(C)C)Br)(C)O)Br)(C)Cl |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients