[(9S,10S)-8,8-dimethyl-10-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate
PubChem CID: 10477665
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| Compound Synonyms | CHEMBL516258 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(9S,10S)-8,8-dimethyl-10-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C24H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MYXNOIIPXWBFFR-GOTSBHOMSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -3.932 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.912 |
| Compound Name | [(9S,10S)-8,8-dimethyl-10-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.144391877419356 |
| Inchi | InChI=1S/C24H28O7/c1-13(2)11-18(26)29-22-20-16(9-7-15-8-10-17(25)28-21(15)20)31-24(5,6)23(22)30-19(27)12-14(3)4/h7-11,14,22-23H,12H2,1-6H3/t22-,23-/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C=C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Peucedanum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all