15alpha-Hydroperoxy-guaia-1(10),11-diene
PubChem CID: 11736506
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| Compound Synonyms | 15alpha-hydroperoxy-guaia-1(10),11-diene, CHEBI:66474, (3S,3aS,5R)-8-(hydroperoxymethyl)-3-methyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene, Q27135069, [(1S,7R,8aS)-1-methyl-7-(prop-1-en-2-yl)-1,2,3,5,6,7,8,8a-octahydroazulen-4-yl]methyl 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 | 330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3aS,5R)-8-(hydroperoxymethyl)-3-methyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OYLVRNLKRWKWJA-ZOWXZIJZSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.015 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.384 |
| Compound Name | 15alpha-Hydroperoxy-guaia-1(10),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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.255701 |
| Inchi | InChI=1S/C15H24O2/c1-10(2)12-5-6-13(9-17-16)14-7-4-11(3)15(14)8-12/h11-12,15-16H,1,4-9H2,2-3H3/t11-,12+,15-/m0/s1 |
| Smiles | C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)COO |
| 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