(3R,3aS,4S,8aR)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol
PubChem CID: 162879715
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,3aS,4S,8aR)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 1.0 |
| Inchi Key | WILHOAUMXSHURF-KBUPBQIOSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.008 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.172 |
| Compound Name | (3R,3aS,4S,8aR)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8743064 |
| Inchi | InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-11(3)14(16)13(12)15/h10,12-14,16H,3,5-9H2,1-2,4H3/t12-,13-,14-,15-/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@@]2([C@H]1[C@@H](C(=C)CCC2)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Taibaiensis (Plant) Rel Props:Source_db:cmaup_ingredients