Dipetalin
PubChem CID: 5316928
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| Compound Synonyms | Dipetalin, Dipetaline, UNII-5VH0452G7F, 59701-36-9, 5VH0452G7F, DTXSID90208417, 5-methoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-8-one, 2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-8-ONE, 5-METHOXY-2,2-DIMETHYL-6-(3-METHYL-2-BUTENYL)-, 5-methoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)pyrano(2,3-h)chromen-8-one, DTXCID10130908, Q27262924, 5-Methoxy-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-2H,8H-pyrano[2,3-f]chromen-8-one |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C20H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NOGMHSRRWYDWTM-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -4.142 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.43 |
| Compound Name | Dipetalin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8891637333333335 |
| Inchi | InChI=1S/C20H22O4/c1-12(2)6-7-13-17(22-5)15-10-11-20(3,4)24-19(15)14-8-9-16(21)23-18(13)14/h6,8-11H,7H2,1-5H3 |
| Smiles | CC(=CCC1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Americanum (Plant) Rel Props:Source_db:cmaup_ingredients