[(1S,4S)-1-[[(1S,3aS,4S,7R,7aS)-4-bromo-7-hydroxy-3a,7-dimethyl-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]methyl]-4-bromo-3,3-dimethylcyclohexyl] acetate
PubChem CID: 23426833
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4S)-1-[[(1S,3aS,4S,7R,7aS)-4-bromo-7-hydroxy-3a,7-dimethyl-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]methyl]-4-bromo-3,3-dimethylcyclohexyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C22H36Br2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITFIDMGXNCZIIL-UQJCPLMDSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -5.648 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.165 |
| Compound Name | [(1S,4S)-1-[[(1S,3aS,4S,7R,7aS)-4-bromo-7-hydroxy-3a,7-dimethyl-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]methyl]-4-bromo-3,3-dimethylcyclohexyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.103 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 508.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.469877000000002 |
| Inchi | InChI=1S/C22H36Br2O3/c1-14(25)27-22(11-8-16(23)19(2,3)13-22)12-15-6-9-20(4)17(24)7-10-21(5,26)18(15)20/h15-18,26H,6-13H2,1-5H3/t15-,16-,17-,18-,20+,21+,22-/m0/s1 |
| Smiles | CC(=O)O[C@@]1(CC[C@@H](C(C1)(C)C)Br)C[C@@H]2CC[C@]3([C@H]2[C@](CC[C@@H]3Br)(C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Annuus (Plant) Rel Props:Source_db:cmaup_ingredients