5-hydroxy-6-[(2R,3S)-3-hydroxy-2-methylbutanoyl]-2,2-dimethyl-10-phenyl-9,10-dihydropyrano[2,3-f]chromen-8-one
PubChem CID: 5315623
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-hydroxy-6-[(2R,3S)-3-hydroxy-2-methylbutanoyl]-2,2-dimethyl-10-phenyl-9,10-dihydropyrano[2,3-f]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LPOJHKDMSLEMHR-LICQEQMYSA-N |
| Fcsp3 | 0.36 |
| Logs | -3.701 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.592 |
| Compound Name | 5-hydroxy-6-[(2R,3S)-3-hydroxy-2-methylbutanoyl]-2,2-dimethyl-10-phenyl-9,10-dihydropyrano[2,3-f]chromen-8-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.096309012903226 |
| Inchi | InChI=1S/C25H26O6/c1-13(14(2)26)21(28)20-22(29)16-10-11-25(3,4)31-23(16)19-17(12-18(27)30-24(19)20)15-8-6-5-7-9-15/h5-11,13-14,17,26,29H,12H2,1-4H3/t13-,14+,17?/m1/s1 |
| Smiles | C[C@H]([C@H](C)O)C(=O)C1=C2C(=C3C(=C1O)C=CC(O3)(C)C)C(CC(=O)O2)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Polyanthum (Plant) Rel Props:Source_db:cmaup_ingredients