(3R)-5,7-Dihydroxy-3-(4-hydroxybenzyl)-6-methyl-2,3-dihydro-4H-1-benzopyran-4-one
PubChem CID: 71585044
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| Compound Synonyms | 84638-48-2, LPRP-Et-97543, (3R)-5,7-Dihydroxy-6-methyl-3-(4'-hydroxybenzyl)chroman-4-one, (3R)-5,7-Dihydroxy-3-(4-hydroxybenzyl)-6-methyl-2,3-dihydro-4H-1-benzopyran-4-one, (3R)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydrochromen-4-one, (R)-5,7-Dihydroxy-3-(4-hydroxybenzyl)-6-methylchroman-4-one, CHEMBL2385398, HY-N8168, AKOS040760222, FS-7278, DA-69085, CS-0140241, E88951, (3R)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-chroman-4-one, (3R)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydrochromen-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C17H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFVOQLBTLZMHPR-LLVKDONJSA-N |
| Fcsp3 | 0.2352941176470588 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (3R)-5,7-Dihydroxy-3-(4-hydroxybenzyl)-6-methyl-2,3-dihydro-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| 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 | -4.002158363636364 |
| Inchi | InChI=1S/C17H16O5/c1-9-13(19)7-14-15(16(9)20)17(21)11(8-22-14)6-10-2-4-12(18)5-3-10/h2-5,7,11,18-20H,6,8H2,1H3/t11-/m1/s1 |
| Smiles | CC1=C(C2=C(C=C1O)OC[C@H](C2=O)CC3=CC=C(C=C3)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonatum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients