8-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one
PubChem CID: 176970
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| Compound Synonyms | Mexoticin, 18196-00-4, 8-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one, Coumarin, 8-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxy-, 2H-1-Benzopyran-2-one, 8-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxy-, Isomexoticin, (+)-Mexoticin, CHEMBL3426679, DTXSID30939511, 88585-86-8, HY-N7689, AKOS040763727, DA-55445, MS-24464, XM163794, CS-0135216, G17524, 8-(2,3-Dihydroxy-3-methylbutyl)-5,7-dimethoxy-2H-1-benzopyran-2-one |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 8-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C16H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JVCJUTNJQMKKCK-CYBMUJFWSA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.321 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.225 |
| Compound Name | 8-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 308.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5942096363636367 |
| Inchi | InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-12(21-4)8-11(20-3)9-5-6-14(18)22-15(9)10/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m1/s1 |
| Smiles | CC(C)([C@@H](CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Alata (Plant) Rel Props:Source_db:cmaup_ingredients