7-Methoxy-3-phenoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID: 77519186
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-3-phenoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C16H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HDEVIKJSKVDTJB-UHFFFAOYSA-N |
| Fcsp3 | 0.4375 |
| Logs | -0.016 |
| Rotatable Bond Count | 3.0 |
| Logd | -2.293 |
| Compound Name | 7-Methoxy-3-phenoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 274.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1775592 |
| Inchi | InChI=1S/C16H18O4/c1-18-12-7-8-13-14(9-12)19-10-15(16(13)17)20-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3 |
| Smiles | COC1CCC2C(C1)OC=C(C2=O)OC3=CC=CC=C3 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients