5-O-Methylhirsutanonol
PubChem CID: 11660490
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| Compound Synonyms | 5-O-Methylhirsutanonol, DTXSID60873737, 876293-04-8, CHEMBL5275019, SCHEMBL14790110, DTXCID901012025, (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGQIYLSVVQCRJA-INIZCTEOSA-N |
| Fcsp3 | 0.35 |
| Logs | -2.252 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.182 |
| Compound Name | 5-O-Methylhirsutanonol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.447455661538462 |
| Inchi | InChI=1S/C20H24O6/c1-26-16(7-3-14-5-9-18(23)20(25)11-14)12-15(21)6-2-13-4-8-17(22)19(24)10-13/h4-5,8-11,16,22-25H,2-3,6-7,12H2,1H3/t16-/m0/s1 |
| Smiles | CO[C@@H](CCC1=CC(=C(C=C1)O)O)CC(=O)CCC2=CC(=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients