(1S,2R,4aR,5R,8aS)-5-bromo-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol
PubChem CID: 636553
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,4aR,5R,8aS)-5-bromo-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C15H25BrO |
| Prediction Swissadme | 1.0 |
| Inchi Key | POKIILKOWQTYGN-ZSAUSMIDSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.026 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.123 |
| Compound Name | (1S,2R,4aR,5R,8aS)-5-bromo-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.109 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.109 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 301.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1744616 |
| Inchi | InChI=1S/C15H25BrO/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h5,9,11-14,17H,6-8H2,1-4H3/t11-,12-,13-,14+,15+/m1/s1 |
| Smiles | CC1=CC[C@H]([C@]2([C@H]1[C@H]([C@H](CC2)C(C)C)O)C)Br |
| 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