(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylbutanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one
PubChem CID: 10477322
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| Compound Synonyms | CHEMBL516283 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylbutanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NSWHDVGYGYSKPN-RUINGEJQSA-N |
| Fcsp3 | 0.36 |
| Logs | -3.887 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.235 |
| Compound Name | (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylbutanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.829692883870968 |
| Inchi | InChI=1S/C25H26O6/c1-5-13(2)21(27)20-22(28)16-11-17(25(3,4)29)30-23(16)19-15(12-18(26)31-24(19)20)14-9-7-6-8-10-14/h6-10,12-13,17,28-29H,5,11H2,1-4H3/t13?,17-/m0/s1 |
| Smiles | CCC(C)C(=O)C1=C2C(=C3C(=C1O)C[C@H](O3)C(C)(C)O)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 Dispar (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all