3-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-1H-pyrrole-2-carbonitrile
PubChem CID: 132489989
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| Compound Synonyms | CHEMBL4127817 |
|---|---|
| Topological Polar Surface Area | 59.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-1H-pyrrole-2-carbonitrile |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C21H32N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGIXQCDPYPHBAG-WUHBCXKYSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -5.543 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.261 |
| Compound Name | 3-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-1H-pyrrole-2-carbonitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.251 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 328.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.209666666666666 |
| Inchi | InChI=1S/C21H32N2O/c1-15-6-7-18-19(2,3)10-5-11-20(18,4)21(15,24)12-8-16-9-13-23-17(16)14-22/h9,13,15,18,23-24H,5-8,10-12H2,1-4H3/t15-,18+,20+,21-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@]([C@]1(CCC3=C(NC=C3)C#N)O)(CCCC2(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients