(3S,3aR,4S,5aR,6R,9aS,9bR)-4,6-dihydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
PubChem CID: 14335233
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,3aR,4S,5aR,6R,9aS,9bR)-4,6-dihydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSNMNPBWIVTHHA-YGZRBXPVSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.202 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.276 |
| Compound Name | (3S,3aR,4S,5aR,6R,9aS,9bR)-4,6-dihydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2031894 |
| Inchi | InChI=1S/C15H22O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h4,8-13,16-17H,5-6H2,1-3H3/t8-,9-,10+,11+,12+,13-,15-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C[C@]3([C@@H](CC=C([C@@H]3[C@H]2OC1=O)C)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scrophularia Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients