5-O-Ethylhirsutanonol
PubChem CID: 11710535
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| Compound Synonyms | 5-O-Ethylhirsutanonol, 875918-12-0, DTXSID90873740 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-ethoxyheptan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HISINPGPQCFGLB-KRWDZBQOSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -2.521 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.642 |
| Compound Name | 5-O-Ethylhirsutanonol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6888734888888894 |
| Inchi | InChI=1S/C21H26O6/c1-2-27-17(8-4-15-6-10-19(24)21(26)12-15)13-16(22)7-3-14-5-9-18(23)20(25)11-14/h5-6,9-12,17,23-26H,2-4,7-8,13H2,1H3/t17-/m0/s1 |
| Smiles | CCO[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