5-Methoxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)pyrano[2,3-h]chromen-8-one
PubChem CID: 5316540
Connections displayed (default: 10).
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methoxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)pyrano[2,3-h]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C20H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NMNBAUCQMAQITJ-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -4.544 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.28 |
| Compound Name | 5-Methoxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)pyrano[2,3-h]chromen-8-one |
| 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 | -3.9017637333333335 |
| Inchi | InChI=1S/C20H22O4/c1-7-19(2,3)15-17(22-6)13-10-11-20(4,5)24-16(13)12-8-9-14(21)23-18(12)15/h7-11H,1H2,2-6H3 |
| Smiles | CC1(C=CC2=C(O1)C3=C(C(=C2OC)C(C)(C)C=C)OC(=O)C=C3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Junos (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Clausena Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Source_db:cmaup_ingredients