8-[(2R)-4,7-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one
PubChem CID: 162857257
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 8-[(2R)-4,7-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C25H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXXRGKKZNNZXRP-QGZVFWFLSA-N |
| Fcsp3 | 0.24 |
| Logs | -3.445 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.215 |
| Compound Name | 8-[(2R)-4,7-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.360852800000001 |
| Inchi | InChI=1S/C25H22O7/c1-11(2)17-8-14-22(28)13(7-16(27)24(14)31-17)18-9-15(26)21-20(30-18)10-19-12(23(21)29)5-6-25(3,4)32-19/h5-7,9-10,17,27-29H,1,8H2,2-4H3/t17-/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=C(C(=CC(=C2O1)O)C3=CC(=O)C4=C(C5=C(C=C4O3)OC(C=C5)(C)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients