3-(3,4-Dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-en-1-one
PubChem CID: 76515726
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RHPWNQNFQVSRFS-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.65 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.271 |
| Compound Name | 3-(3,4-Dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.728325 |
| Inchi | InChI=1S/C20H20O5/c1-20(2)10-9-14-18(25-20)8-5-13(19(14)24)15(21)6-3-12-4-7-16(22)17(23)11-12/h3-8,11,22-24H,9-10H2,1-2H3 |
| Smiles | CC1(CCC2=C(O1)C=CC(=C2O)C(=O)C=CC3=CC(=C(C=C3)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calotropis Procera (Plant) Rel Props:Source_db:cmaup_ingredients