[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate
PubChem CID: 5320509
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| Compound Synonyms | [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate, (9R,10R)-9-(acetyloxy)-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-10-yl (2E)-2-methylbut-2-enoate, 9-(ACETYLOXY)-8,8-DIMETHYL-2-OXO-2H,8H,9H,10H-PYRANO[2,3-H]CHROMEN-10-YL (2E)-2-METHYLBUT-2-ENOATE, Spectrum5_000392, BSPBio_003339, CHEMBL71876, SPECTRUM1504160, MEGxp0_001932, SCHEMBL12062106, CHEBI:113551, CCG-40140, AKOS001482910, SDCCGMLS-0066830.P001, BRD-K92006759-001-02-0 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q9Y6L6, Q9NPD5, n.a. |
| Iupac Name | [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LYUZYPKZQDYMEE-CCGSVPMNSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.743 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.48 |
| Compound Name | [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0897657142857153 |
| Inchi | InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+/t18-,19-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
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