Methylrubilactone
PubChem CID: 10755460
Connections displayed (default: 10).
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| Compound Synonyms | methylrubilactone, CHEMBL457146 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 6-methoxy-2-oxobenzo[h]chromene-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C16H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXXZXKQHHMHAFY-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -4.187 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.477 |
| Compound Name | Methylrubilactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.710488733333333 |
| Inchi | InChI=1S/C16H12O5/c1-19-15-10-6-4-3-5-9(10)14-11(7-8-12(17)21-14)13(15)16(18)20-2/h3-8H,1-2H3 |
| Smiles | COC1=C(C2=C(C3=CC=CC=C31)OC(=O)C=C2)C(=O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients