(2R,4S,4aS,6R,8aS)-2-bromo-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
PubChem CID: 21773757
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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 | 327.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,4S,4aS,6R,8aS)-2-bromo-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C15H25BrO |
| Prediction Swissadme | 1.0 |
| Inchi Key | XNOFZVKLWOSSOU-QRTUWBSPSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.581 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.724 |
| Compound Name | (2R,4S,4aS,6R,8aS)-2-bromo-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-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 | -4.6280616 |
| Inchi | InChI=1S/C15H25BrO/c1-10(2)12-5-6-14(4)9-13(16)7-11(3)15(14,17)8-12/h11-13,17H,1,5-9H2,2-4H3/t11-,12+,13+,14-,15-/m0/s1 |
| Smiles | C[C@H]1C[C@H](C[C@]2([C@@]1(C[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 Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hibiscus Taiwanensis (Plant) Rel Props:Source_db:cmaup_ingredients