2H-1-Benzopyran-2-one, 6-[(3,3-dimethyloxiranyl)carbonyl]-7-methoxy-, (-)-
PubChem CID: 609122
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| Compound Synonyms | Hopeyhopin, 63975-56-4, 2H-1-Benzopyran-2-one, 6-[(3,3-dimethyloxiranyl)carbonyl]-7-methoxy-, (-)-, 6-(3,3-dimethyloxirane-2-carbonyl)-7-methoxychromen-2-one, (-)-6-[(3,3-Dimethyloxiranyl)carbonyl]-7-methoxy-2H-1-benzopyran-2-one, (-)-6-(3,3-Dimethyloxirane-2-carbonyl)-7-methoxy-2H-chromen-2-one, starbld0005872, VFKJAXDQCDDPCK-UHFFFAOYSA-N, NCA97556, AKOS040761844, DB-299371, CS-0158804, (-)-6-[(3,3-Dimethyloxiranyl)carbonyl ]-7-methoxy-2h-1-benzopyran-2-one, 6-[(3,3-Dimethyl-2-oxiranyl)carbonyl]-7-methoxy-2H-chromen-2-one # |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(3,3-dimethyloxirane-2-carbonyl)-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VFKJAXDQCDDPCK-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.966 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.958 |
| Compound Name | 2H-1-Benzopyran-2-one, 6-[(3,3-dimethyloxiranyl)carbonyl]-7-methoxy-, (-)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8258864 |
| Inchi | InChI=1S/C15H14O5/c1-15(2)14(20-15)13(17)9-6-8-4-5-12(16)19-10(8)7-11(9)18-3/h4-7,14H,1-3H3 |
| Smiles | CC1(C(O1)C(=O)C2=C(C=C3C(=C2)C=CC(=O)O3)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Tamurana (Plant) Rel Props:Source_db:cmaup_ingredients