4-methoxy-5-[(3R)-3-methoxybutanoyl]-6-methylpyran-2-one
PubChem CID: 163035755
Connections displayed (default: 10).
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-methoxy-5-[(3R)-3-methoxybutanoyl]-6-methylpyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C12H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYMFDNISAJNCNA-SSDOTTSWSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.774 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.131 |
| Compound Name | 4-methoxy-5-[(3R)-3-methoxybutanoyl]-6-methylpyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 240.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.3472574705882352 |
| Inchi | InChI=1S/C12H16O5/c1-7(15-3)5-9(13)12-8(2)17-11(14)6-10(12)16-4/h6-7H,5H2,1-4H3/t7-/m1/s1 |
| Smiles | CC1=C(C(=CC(=O)O1)OC)C(=O)C[C@@H](C)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Indica (Plant) Rel Props:Source_db:cmaup_ingredients