[(3aR,4R,6aR,9aR,9bR)-9-methyl-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
PubChem CID: 145951371
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| Compound Synonyms | CHEMBL4172000 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,4R,6aR,9aR,9bR)-9-methyl-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RSMYKTKKFRLXQD-PHUQUWPXSA-N |
| Fcsp3 | 0.55 |
| Logs | -1.579 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.458 |
| Compound Name | [(3aR,4R,6aR,9aR,9bR)-9-methyl-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.906711000000001 |
| Inchi | InChI=1S/C20H24O7/c1-9-6-15(26-20(25)12(8-22)4-5-21)17-11(3)19(24)27-18(17)16-10(2)14(23)7-13(9)16/h4,10,13,15-18,21-22H,1,3,5-8H2,2H3/b12-4+/t10?,13-,15+,16-,17+,18+/m0/s1 |
| Smiles | CC1[C@H]2[C@@H](CC1=O)C(=C)C[C@H]([C@@H]3[C@@H]2OC(=O)C3=C)OC(=O)/C(=C/CO)/CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schkuhria Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients