(3aR,4aR,8aR,9aR)-4a-hydroperoxy-8a-methyl-2,3,5-trimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran
PubChem CID: 163007555
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,4aR,8aR,9aR)-4a-hydroperoxy-8a-methyl-2,3,5-trimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C16H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LZVHNJJABGEJBR-KLHDSHLOSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.05 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.027 |
| Compound Name | (3aR,4aR,8aR,9aR)-4a-hydroperoxy-8a-methyl-2,3,5-trimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 262.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0952637999999997 |
| Inchi | InChI=1S/C16H22O3/c1-10-6-5-7-15(4)9-14-13(8-16(10,15)19-17)11(2)12(3)18-14/h13-14,17H,1-3,5-9H2,4H3/t13-,14-,15-,16-/m1/s1 |
| Smiles | C[C@]12CCCC(=C)[C@@]1(C[C@H]3[C@@H](C2)OC(=C)C3=C)OO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrostophyllum Brevipes (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypericum Aucheri (Plant) Rel Props:Source_db:cmaup_ingredients