(2S)-7-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID: 12310899
Connections displayed (default: 10).
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-7-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C21H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VQBWFYNSXWMURP-FQEVSTJZSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -5.916 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.046 |
| Compound Name | (2S)-7-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.968904800000001 |
| Inchi | InChI=1S/C21H22O3/c1-14(2)9-10-17-19(23-3)12-11-16-18(22)13-20(24-21(16)17)15-7-5-4-6-8-15/h4-9,11-12,20H,10,13H2,1-3H3/t20-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1O[C@@H](CC2=O)C3=CC=CC=C3)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liquidambar Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients