(5R,5aR,8aR,9S,9aS)-9,9a-dihydroxy-5,7,7-trimethyl-5,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
PubChem CID: 21724722
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 | 453.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5R,5aR,8aR,9S,9aS)-9,9a-dihydroxy-5,7,7-trimethyl-5,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMJWETXZSCUEDM-KISBCMQVSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.383 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.098 |
| Compound Name | (5R,5aR,8aR,9S,9aS)-9,9a-dihydroxy-5,7,7-trimethyl-5,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4488893999999997 |
| Inchi | InChI=1S/C15H22O4/c1-8-4-11-13(17)19-7-15(11,18)12(16)10-6-14(2,3)5-9(8)10/h4,8-10,12,16,18H,5-7H2,1-3H3/t8-,9+,10+,12-,15+/m0/s1 |
| Smiles | C[C@H]1C=C2C(=O)OC[C@@]2([C@H]([C@H]3[C@@H]1CC(C3)(C)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Supina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stephania Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients