5-Hydroxy-3-(4-hydroxybenzyl)-7-methoxychroman-4-one
PubChem CID: 404855
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| Compound Synonyms | 108001-32-7, 5-Hydroxy-3-(4-hydroxybenzyl)-7-methoxychroman-4-one, 4H-1-Benzopyran-4-one,2,3-dihydro-5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-, 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-2,3-dihydrochromen-4-one, 5-Hydroxy-7-methoxy-3-(4-hydroxybenzyl)chroman-4-one, NSC721399, starbld0036374, CHEMBL1969778, HY-N8192, AKOS040761161, FS-7271, NSC-721399, DA-70095, NCI60_041532, CS-0140289, E88843, 5-hydroxy-7-methoxy-3-(4'-hydroxybenzyl)-4-chromanone, 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-2,3-dihydro-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C17H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FULPZMATFBTFNA-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -4.021 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.072 |
| Compound Name | 5-Hydroxy-3-(4-hydroxybenzyl)-7-methoxychroman-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9109583636363636 |
| Inchi | InChI=1S/C17H16O5/c1-21-13-7-14(19)16-15(8-13)22-9-11(17(16)20)6-10-2-4-12(18)5-3-10/h2-5,7-8,11,18-19H,6,9H2,1H3 |
| Smiles | COC1=CC(=C2C(=C1)OCC(C2=O)CC3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ledebouria Graminifolia (Plant) Rel Props:Source_db:npass_chem_all