2H-Naphtho[1,8-bc]furan-6,7-dione, 3-hydroxy-2,2,5,8-tetramethyl-
PubChem CID: 621021
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| Compound Synonyms | 2H-Naphtho[1,8-bc]furan-6,7-dione, 3-hydroxy-2,2,5,8-tetramethyl-, 18142-17-1, dehydrooxoperezinone, 5-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-9,10-dione, CHEMBL526125, AGQMXCDPDAUABZ-UHFFFAOYSA-, AGQMXCDPDAUABZ-UHFFFAOYSA-N, 3-Hydroxy-2,2,5,8-tetramethyl-2H-naphtho[1,8-bc]furan-6,7-dione #, 3-hydroxy-2,2,5,8-tetramethyl-2H-naphthol(1,8-bc)furan-6,7-quinone, InChI=1/C15H14O4/c1-6-5-8(16)11-10-9(6)13(18)12(17)7(2)14(10)19-15(11,3)4/h5,16H,1-4H3 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C15H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGQMXCDPDAUABZ-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.961 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.749 |
| Compound Name | 2H-Naphtho[1,8-bc]furan-6,7-dione, 3-hydroxy-2,2,5,8-tetramethyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7585768105263155 |
| Inchi | InChI=1S/C15H14O4/c1-6-5-8(16)11-10-9(6)13(18)12(17)7(2)14(10)19-15(11,3)4/h5,16H,1-4H3 |
| Smiles | CC1=CC(=C2C3=C1C(=O)C(=O)C(=C3OC2(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients