1alpha-Hydroperoxy-guaia-10(15),11-diene
PubChem CID: 11481776
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| Compound Synonyms | 1alpha-hydroperoxy-guaia-10(15),11-diene, CHEBI:66473, Q27135068, (1S,3aS,7R,8aS)-1-methyl-4-methylidene-7-(prop-1-en-2-yl)octahydroazulen-3a(1H)-yl hydroperoxide, (3S,3aS,5R,8aS)-8a-hydroperoxy-3-methyl-8-methylidene-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aS,5R,8aS)-8a-hydroperoxy-3-methyl-8-methylidene-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LSSAEGXLQBRSBC-PMOUVXMZSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.102 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.51 |
| Compound Name | 1alpha-Hydroperoxy-guaia-10(15),11-diene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5107009999999996 |
| Inchi | InChI=1S/C15H24O2/c1-10(2)13-6-5-12(4)15(17-16)8-7-11(3)14(15)9-13/h11,13-14,16H,1,4-9H2,2-3H3/t11-,13+,14-,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@H]1C[C@@H](CCC2=C)C(=C)C)OO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients