(3S,3aS,6S,6aS,9aR,9bS)-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione
PubChem CID: 10825512
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 | 453.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,3aS,6S,6aS,9aR,9bS)-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CELTXMYQSVBGOH-LYYFPSJCSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -1.847 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.838 |
| Compound Name | (3S,3aS,6S,6aS,9aR,9bS)-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0364902000000003 |
| Inchi | InChI=1S/C15H20O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,7-8,10,12-14,16H,3-4,6H2,1-2H3/t7-,8-,10-,12+,13-,14-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@H](C(=O)O[C@@H]2[C@@H]3[C@H]1C(=O)C=C3CO)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Luzonicum (Plant) Rel Props:Source_db:cmaup_ingredients