7,9-dihydroxy-4-methyl-10,10a-dihydro-4aH-pyrano[3,2-b]chromen-2-one
PubChem CID: 5315332
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,9-dihydroxy-4-methyl-10,10a-dihydro-4aH-pyrano[3,2-b]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C13H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UTIAKKYPXWEEIG-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.441 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.55 |
| Compound Name | 7,9-dihydroxy-4-methyl-10,10a-dihydro-4aH-pyrano[3,2-b]chromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 248.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4006174666666666 |
| Inchi | InChI=1S/C13H12O5/c1-6-2-12(16)17-11-5-8-9(15)3-7(14)4-10(8)18-13(6)11/h2-4,11,13-15H,5H2,1H3 |
| Smiles | CC1=CC(=O)OC2C1OC3=CC(=CC(=C3C2)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients