[(9R,10R)-8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylbutanoate
PubChem CID: 44309848
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL307863 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(9R,10R)-8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C24H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GRWOJBMSRFQRMT-TXOWBGNISA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -3.911 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.456 |
| Compound Name | [(9R,10R)-8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 428.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.075091877419355 |
| Inchi | InChI=1S/C24H28O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h8-13,20-21H,7H2,1-6H3/b14-8+/t13?,20-,21-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C/C)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
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