[(3aR,4R,6aR,7R,9aR,9bR)-7-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-(acetyloxymethyl)-4-hydroxybut-2-enoate
PubChem CID: 13994666
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | AYKIKNPTNIJPRW-UDTPUXAFSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Compound Name | [(3aR,4R,6aR,7R,9aR,9bR)-7-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-(acetyloxymethyl)-4-hydroxybut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.163 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 418.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aR,4R,6aR,7R,9aR,9bR)-7-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-(acetyloxymethyl)-4-hydroxybut-2-enoate |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -2.060540400000001 |
| Inchi | InChI=1S/C22H26O8/c1-10-7-15(25)17-11(2)8-16(19-12(3)21(26)30-20(19)18(10)17)29-22(27)14(5-6-23)9-28-13(4)24/h5,7,15-20,23,25H,2-3,6,8-9H2,1,4H3/b14-5+/t15-,16-,17-,18+,19-,20-/m1/s1 |
| Smiles | CC1=C[C@H]([C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](CC2=C)OC(=O)/C(=C/CO)/COC(=O)C)C(=C)C(=O)O3)O |
| Xlogp | 0.1 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C22H26O8 |
- 1. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lycoris Squamigera (Plant) Rel Props:Source_db:cmaup_ingredients