(6aR,9S,9aS)-3,6a-dimethyl-9-[(2R)-2-methylbutanoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
PubChem CID: 162964929
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6aR,9S,9aS)-3,6a-dimethyl-9-[(2R)-2-methylbutanoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C18H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MZMGICPQNSXAGE-OKFUAKNZSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.721 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.72 |
| Compound Name | (6aR,9S,9aS)-3,6a-dimethyl-9-[(2R)-2-methylbutanoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6617886000000004 |
| Inchi | InChI=1S/C18H20O5/c1-5-9(2)16(20)14-15-12-8-22-10(3)6-11(12)7-13(19)18(15,4)23-17(14)21/h6-9,14-15H,5H2,1-4H3/t9-,14+,15-,18+/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)[C@@H]1[C@H]2C3=COC(=CC3=CC(=O)[C@@]2(OC1=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Imperialis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xylopia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients