(8S)-5-hydroxy-6-(3-methylbutanoyl)-4-phenyl-8-prop-1-en-2-yl-8,9-dihydrofuro[2,3-h]chromen-2-one
PubChem CID: 11112232
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| Compound Synonyms | CHEMBL514528 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 732.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8S)-5-hydroxy-6-(3-methylbutanoyl)-4-phenyl-8-prop-1-en-2-yl-8,9-dihydrofuro[2,3-h]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C25H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RFHMEYQQYUJGMP-IBGZPJMESA-N |
| Fcsp3 | 0.28 |
| Logs | -4.985 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.014 |
| Compound Name | (8S)-5-hydroxy-6-(3-methylbutanoyl)-4-phenyl-8-prop-1-en-2-yl-8,9-dihydrofuro[2,3-h]chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.461531066666667 |
| Inchi | InChI=1S/C25H24O5/c1-13(2)10-18(26)22-23(28)21-16(15-8-6-5-7-9-15)12-20(27)30-24(21)17-11-19(14(3)4)29-25(17)22/h5-9,12-13,19,28H,3,10-11H2,1-2,4H3/t19-/m0/s1 |
| Smiles | CC(C)CC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C[C@H](O2)C(=C)C |
| 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