[(9R,10R)-8,8-dimethyl-10-(2-methylpropanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (E)-2-methylbut-2-enoate
PubChem CID: 44310195
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| Compound Synonyms | CHEMBL302978 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(9R,10R)-8,8-dimethyl-10-(2-methylpropanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C23H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NMJFVCKFWDELPC-CWTHKBIUSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -3.948 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.112 |
| Compound Name | [(9R,10R)-8,8-dimethyl-10-(2-methylpropanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8352814666666677 |
| Inchi | InChI=1S/C23H26O7/c1-7-13(4)22(26)29-20-19(28-21(25)12(2)3)17-15(30-23(20,5)6)10-8-14-9-11-16(24)27-18(14)17/h7-12,19-20H,1-6H3/b13-7+/t19-,20-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Furcijuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all