(3S)-4,6-dimethoxy-3-(6-methyl-4-oxopyran-3-yl)-3H-2-benzofuran-1-one
PubChem CID: 162876145
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-4,6-dimethoxy-3-(6-methyl-4-oxopyran-3-yl)-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C16H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKFNGBPZNWNWSG-OAHLLOKOSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.67 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.838 |
| Compound Name | (3S)-4,6-dimethoxy-3-(6-methyl-4-oxopyran-3-yl)-3H-2-benzofuran-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5732847636363638 |
| Inchi | InChI=1S/C16H14O6/c1-8-4-12(17)11(7-21-8)15-14-10(16(18)22-15)5-9(19-2)6-13(14)20-3/h4-7,15H,1-3H3/t15-/m1/s1 |
| Smiles | CC1=CC(=O)C(=CO1)[C@@H]2C3=C(C=C(C=C3OC)OC)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clibadium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Globularia Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helianthus Pumilus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Schkuhria Anthemoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Stemona Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients