(2S)-5-butanoyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one
PubChem CID: 10476551
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| Compound Synonyms | CHEMBL478085 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5-butanoyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C24H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ADRUKWOHXVJUSH-KRWDZBQOSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.729 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.204 |
| Compound Name | (2S)-5-butanoyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.390056666666667 |
| Inchi | InChI=1S/C24H24O6/c1-4-8-16(25)20-21(27)15-11-17(24(2,3)28)29-22(15)19-14(12-18(26)30-23(19)20)13-9-6-5-7-10-13/h5-7,9-10,12,17,27-28H,4,8,11H2,1-3H3/t17-/m0/s1 |
| Smiles | CCCC(=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:npass_chem_all