(5R,5aS,8aR,9R)-5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
PubChem CID: 162862760
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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 | 465.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5R,5aS,8aR,9R)-5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUZWMJQAEYBHAO-JDTTZNEISA-N |
| Fcsp3 | 0.8 |
| Logs | -3.115 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.693 |
| Compound Name | (5R,5aS,8aR,9R)-5,9-dihydroxy-5,7,7-trimethyl-4,5a,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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9448893999999997 |
| Inchi | InChI=1S/C15H22O4/c1-14(2)4-9-11(6-14)15(3,18)5-8-10(12(9)16)7-19-13(8)17/h9,11-12,16,18H,4-7H2,1-3H3/t9-,11+,12-,15-/m1/s1 |
| Smiles | C[C@]1(CC2=C(COC2=O)[C@@H]([C@H]3[C@@H]1CC(C3)(C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Supina (Plant) Rel Props:Source_db:cmaup_ingredients