[(3R,3aS,4S,6R,8aR)-3,6-dihydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
PubChem CID: 11474779
Connections displayed (default: 10).
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3R,3aS,4S,6R,8aR)-3,6-dihydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SDXQLRZOKZYCOX-QXPVWKFPSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -3.871 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.496 |
| Compound Name | [(3R,3aS,4S,6R,8aR)-3,6-dihydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9573226285714282 |
| Inchi | InChI=1S/C22H30O6/c1-13(2)22(27)10-9-20(3)12-17(24)21(4,26)11-16(18(20)22)28-19(25)14-5-7-15(23)8-6-14/h5-8,13,16,18,23,26-27H,9-12H2,1-4H3/t16-,18+,20+,21+,22+/m0/s1 |
| Smiles | CC(C)[C@@]1(CC[C@]2([C@H]1[C@H](C[C@@](C(=O)C2)(C)O)OC(=O)C3=CC=C(C=C3)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Kuhistanica (Plant) Rel Props:Source_db:cmaup_ingredients