(3S)-Sativanone
PubChem CID: 46881075
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| Compound Synonyms | (3S)-sativanone, CHEMBL1087010, (3S)-7-hydroxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one, 1201493-89-1 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-7-hydroxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C16H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INYISIYHXQDCPK-CQSZACIVSA-N |
| Fcsp3 | 0.1875 |
| Logs | -4.073 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.639 |
| Compound Name | (3S)-Sativanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5224607999999993 |
| Inchi | InChI=1S/C16H14O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-8,14,17H,9H2,1H3/t14-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)[C@H]2COC3=C(C2=O)C=CC(=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all