5,6-Dimethoxy-8-(3-methyl-2-oxobutyl)chromen-2-one
PubChem CID: 5316869
Connections displayed (default: 10).
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-dimethoxy-8-(3-methyl-2-oxobutyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C16H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HMZJJKMPHITCIE-UHFFFAOYSA-N |
| Fcsp3 | 0.375 |
| Logs | -4.308 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.46 |
| Compound Name | 5,6-Dimethoxy-8-(3-methyl-2-oxobutyl)chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 290.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.178933952380952 |
| Inchi | InChI=1S/C16H18O5/c1-9(2)12(17)7-10-8-13(19-3)16(20-4)11-5-6-14(18)21-15(10)11/h5-6,8-9H,7H2,1-4H3 |
| Smiles | CC(C)C(=O)CC1=CC(=C(C2=C1OC(=O)C=C2)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients