(3S,3aS,4R,7S,7aS)-7-bromo-3-[(E)-[(4S)-4-bromo-3,3-dimethylcyclohexylidene]methyl]-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
PubChem CID: 21637483
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| Compound Synonyms | SCHEMBL7705542 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| 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 | (3S,3aS,4R,7S,7aS)-7-bromo-3-[(E)-[(4S)-4-bromo-3,3-dimethylcyclohexylidene]methyl]-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C20H32Br2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPTFWOYTNXBMID-NEPVTIBCSA-N |
| Fcsp3 | 0.9 |
| Logs | -6.449 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.572 |
| Compound Name | (3S,3aS,4R,7S,7aS)-7-bromo-3-[(E)-[(4S)-4-bromo-3,3-dimethylcyclohexylidene]methyl]-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.082 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 448.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.1758546 |
| Inchi | InChI=1S/C20H32Br2O/c1-18(2)12-13(5-6-15(18)21)11-14-7-9-19(3)16(22)8-10-20(4,23)17(14)19/h11,14-17,23H,5-10,12H2,1-4H3/b13-11+/t14-,15-,16-,17-,19+,20+/m0/s1 |
| Smiles | C[C@]12CC[C@H]([C@@H]1[C@](CC[C@@H]2Br)(C)O)/C=C/3\CC[C@@H](C(C3)(C)C)Br |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Annuus (Plant) Rel Props:Source_db:cmaup_ingredients