7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-bis((3,3-dimethyloxiranyl)methoxy)-
PubChem CID: 156995
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| Compound Synonyms | 77063-74-2, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-bis((3,3-dimethyloxiranyl)methoxy)-, DTXSID10998343, 4,9-Bis[(3,3-dimethyloxiran-2-yl)methoxy]-7H-furo[3,2-g][1]benzopyran-7-one |
|---|---|
| Topological Polar Surface Area | 83.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,9-bis[(3,3-dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZQVSNPBYAYVIGW-UHFFFAOYSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.458 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.109 |
| Compound Name | 7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-bis((3,3-dimethyloxiranyl)methoxy)- |
| Prediction Hob Swissadme | 0.0 |
| 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 | 0.0 |
| Esol | -2.92665142857143 |
| Inchi | InChI=1S/C21H22O7/c1-20(2)13(27-20)9-24-16-11-5-6-15(22)26-18(11)19(17-12(16)7-8-23-17)25-10-14-21(3,4)28-14/h5-8,13-14H,9-10H2,1-4H3 |
| Smiles | CC1(C(O1)COC2=C3C=COC3=C(C4=C2C=CC(=O)O4)OCC5C(O5)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients