2,3-Dihydro-5,7-dihydroxy-2,6-dimethyl-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
PubChem CID: 5316705
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| Compound Synonyms | 2,3-Dihydro-5,7-dihydroxy-2,6-dimethyl-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, CHEBI:228970, 5,7-dihydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C16H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AYZIOXCAUZYPGY-UHFFFAOYSA-N |
| Fcsp3 | 0.4375 |
| Logs | -3.727 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.661 |
| Compound Name | 2,3-Dihydro-5,7-dihydroxy-2,6-dimethyl-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 276.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.125458399999999 |
| Inchi | InChI=1S/C16H20O4/c1-8(2)5-6-11-14(18)10(4)15(19)13-12(17)7-9(3)20-16(11)13/h5,9,18-19H,6-7H2,1-4H3 |
| Smiles | CC1CC(=O)C2=C(C(=C(C(=C2O1)CC=C(C)C)O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients