10alpha-Hydroperoxy-guaia-1,11-diene
PubChem CID: 11736507
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| Compound Synonyms | 10alpha-hydroperoxy-guaia-1,11-diene, CHEBI:66472, (1S,4R,7R,8aS)-4-hydroperoxy-1,4-dimethyl-7-prop-1-en-2-yl-2,5,6,7,8,8a-hexahydro-1H-azulene, Q27135067, (1S,4R,7R,8aS)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,4,5,6,7,8,8a-octahydroazulen-4-yl hydroperoxide |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4R,7R,8aS)-4-hydroperoxy-1,4-dimethyl-7-prop-1-en-2-yl-2,5,6,7,8,8a-hexahydro-1H-azulene |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WVEJIBNZNZLFEF-SFDCQRBFSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.859 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.236 |
| Compound Name | 10alpha-Hydroperoxy-guaia-1,11-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 | -3.346901 |
| Inchi | InChI=1S/C15H24O2/c1-10(2)12-7-8-15(4,17-16)14-6-5-11(3)13(14)9-12/h6,11-13,16H,1,5,7-9H2,2-4H3/t11-,12+,13-,15+/m0/s1 |
| Smiles | C[C@H]1CC=C2[C@H]1C[C@@H](CC[C@@]2(C)OO)C(=C)C |
| 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