[(3S,3aS,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-2-oxo-3a,5,6a,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
PubChem CID: 163189123
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3S,3aS,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-2-oxo-3a,5,6a,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NVIVIXPXAPLUEY-WWXCIKSISA-N |
| Fcsp3 | 0.6 |
| Logs | -2.95 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.424 |
| Compound Name | [(3S,3aS,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-2-oxo-3a,5,6a,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9696164000000014 |
| Inchi | InChI=1S/C20H26O6/c1-10-5-6-14-12(3)9-20(24,26-18(22)11(2)7-8-21)16-13(4)19(23)25-17(16)15(10)14/h5,7,13-17,21,24H,3,6,8-9H2,1-2,4H3/b11-7+/t13-,14-,15-,16-,17+,20+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@@H]([C@@H]3[C@@H](CC=C3C)C(=C)C[C@@]2(O)OC(=O)/C(=C/CO)/C)OC1=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Balearica (Plant) Rel Props:Source_db:cmaup_ingredients