3-formyl-4-(2-methoxy-2-oxoethyl)-2-methyl-3,4-dihydro-2H-pyran-5-carboxylic acid
PubChem CID: 5319775
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-formyl-4-(2-methoxy-2-oxoethyl)-2-methyl-3,4-dihydro-2H-pyran-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C11H14O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JFWVMXPACNWBCB-UHFFFAOYSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -0.678 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.594 |
| Compound Name | 3-formyl-4-(2-methoxy-2-oxoethyl)-2-methyl-3,4-dihydro-2H-pyran-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 242.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 242.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7346073999999998 |
| Inchi | InChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)16-2)9(5-17-6)11(14)15/h4-8H,3H2,1-2H3,(H,14,15) |
| Smiles | CC1C(C(C(=CO1)C(=O)O)CC(=O)OC)C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients