Qianhucoumarin D
PubChem CID: 21668701
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| Compound Synonyms | Qianhucoumarin D, 20516-19-2, CHEMBL444434, HY-N12097, DA-77274, CS-0891672, G88981, [(9S,10S)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(9S,10S)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C18H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YJOWXMGENDGFDH-IRXDYDNUSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.873 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.209 |
| Compound Name | Qianhucoumarin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 346.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1830770000000004 |
| Inchi | InChI=1S/C18H18O7/c1-9(19)22-16-14-12(25-18(3,4)17(16)23-10(2)20)7-5-11-6-8-13(21)24-15(11)14/h5-8,16-17H,1-4H3/t16-,17-/m0/s1 |
| Smiles | CC(=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 | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all