3,4,4a,10b-tetrahydro-2,2-dimethyl-2H-Naphtho[1,2-b]pyran-5,6-dione
PubChem CID: 497540
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| Compound Synonyms | 132820-30-5, 3,4,4a,10b-tetrahydro-2,2-dimethyl-2H-Naphtho[1,2-b]pyran-5,6-dione, 2,2-dimethyl-3,4,4a,10b-tetrahydrobenzo[h]chromene-5,6-dione, SCHEMBL13328490, DB-002490, 2,2-Dimethyl-3,4,4a,10b-tetrahydro-2H-benzo[h]chromene-5,6-dione |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dimethyl-3,4,4a,10b-tetrahydrobenzo[h]chromene-5,6-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Is Pains | True |
| Molecular Formula | C15H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FGGFBHJNRSCDBK-UHFFFAOYSA-N |
| Fcsp3 | 0.4666666666666667 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 3,4,4a,10b-tetrahydro-2,2-dimethyl-2H-Naphtho[1,2-b]pyran-5,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.11 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 244.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 244.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7289646666666663 |
| Inchi | InChI=1S/C15H16O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6,11,14H,7-8H2,1-2H3 |
| Smiles | CC1(CCC2C(O1)C3=CC=CC=C3C(=O)C2=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Talipariti Tiliaceum (Plant) Rel Props:Source_db:cmaup_ingredients