3-Methylbutyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate
PubChem CID: 10043712
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| Compound Synonyms | CHEMBL457823, SCHEMBL6899917 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C22H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVFHATOJDLHYFF-UHFFFAOYSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -6.11 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.378 |
| Compound Name | 3-Methylbutyl 6-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.460480584615386 |
| Inchi | InChI=1S/C22H26O4/c1-14(2)11-13-25-21(23)18-17-10-12-22(3,4)26-19(17)15-8-6-7-9-16(15)20(18)24-5/h6-10,12,14H,11,13H2,1-5H3 |
| Smiles | CC(C)CCOC(=O)C1=C(C2=CC=CC=C2C3=C1C=CC(O3)(C)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients