(3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol
PubChem CID: 163017366
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YYJZEVFUWRXYOT-UXXRCYHCSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.342 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.103 |
| Compound Name | (3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0096002000000004 |
| Inchi | InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)14(17)13(11)15/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12-,13+,14-,15-/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@]2([C@@H]1[C@@H](C(=C)CC[C@H]2O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients