(2',2'-dimethyl-4,5'-dioxo-2-phenylspiro[8H-furo[2,3-h]chromene-9,4'-oxolane]-3'-yl) acetate
PubChem CID: 12893623
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| Compound Synonyms | CHEMBL209361 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2',2'-dimethyl-4,5'-dioxo-2-phenylspiro[8H-furo[2,3-h]chromene-9,4'-oxolane]-3'-yl) acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C24H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QSNBHLXYLHVCLT-UHFFFAOYSA-N |
| Fcsp3 | 0.2916666666666667 |
| Logs | -4.197 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.633 |
| Compound Name | (2',2'-dimethyl-4,5'-dioxo-2-phenylspiro[8H-furo[2,3-h]chromene-9,4'-oxolane]-3'-yl) acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 420.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 420.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9724208838709685 |
| Inchi | InChI=1S/C24H20O7/c1-13(25)29-21-23(2,3)31-22(27)24(21)12-28-17-10-9-15-16(26)11-18(30-20(15)19(17)24)14-7-5-4-6-8-14/h4-11,21H,12H2,1-3H3 |
| Smiles | CC(=O)OC1C(OC(=O)C12COC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Indigofera Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all