(8S)-5-hydroxy-8-(1-hydroxy-1-methyl-ethyl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one
PubChem CID: 6483323
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL196157, (8S)-5-hydroxy-8-(1-hydroxy-1-methyl-ethyl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one, 2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(3-methyl-1-oxobutyl)-4-phenyl-, (8S)- |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (8S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PTQKDRQFGLKODH-SFHVURJKSA-N |
| Fcsp3 | 0.36 |
| Logs | -3.849 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.45 |
| Compound Name | (8S)-5-hydroxy-8-(1-hydroxy-1-methyl-ethyl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.741492883870968 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)10-17(26)21-22(28)20-15(14-8-6-5-7-9-14)12-19(27)31-23(20)16-11-18(25(3,4)29)30-24(16)21/h5-9,12-13,18,28-29H,10-11H2,1-4H3/t18-/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)O |
| 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