(3aR,4aS,5R,8aR,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,8-dione
PubChem CID: 162892943
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aR,4aS,5R,8aR,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEHWANFWBQNVNV-IUPFNGILSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.57 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.794 |
| Compound Name | (3aR,4aS,5R,8aR,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1844909999999995 |
| Inchi | InChI=1S/C15H18O4/c1-8-9-6-11-14(2,7-10(9)19-13(8)17)12(16)4-5-15(11,3)18/h4-5,9-11,18H,1,6-7H2,2-3H3/t9-,10-,11+,14-,15-/m1/s1 |
| Smiles | C[C@@]12C[C@@H]3[C@H](C[C@@H]1[C@](C=CC2=O)(C)O)C(=C)C(=O)O3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients