1-[5-(2-hydroxyethyl)-4,6-dimethyl-3-oxo-1,2-dihydroinden-2-yl]-5-methyl-3,4,7,8-tetrahydro-1H-cyclopenta[g]isochromen-6-one
PubChem CID: 5319872
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[5-(2-hydroxyethyl)-4,6-dimethyl-3-oxo-1,2-dihydroinden-2-yl]-5-methyl-3,4,7,8-tetrahydro-1H-cyclopenta[g]isochromen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C26H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XRQNPZAVERMVOM-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -6.502 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.17 |
| Compound Name | 1-[5-(2-hydroxyethyl)-4,6-dimethyl-3-oxo-1,2-dihydroinden-2-yl]-5-methyl-3,4,7,8-tetrahydro-1H-cyclopenta[g]isochromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.669837200000002 |
| Inchi | InChI=1S/C26H28O4/c1-13-10-17-12-21(25(29)24(17)14(2)18(13)6-8-27)26-20-11-16-4-5-22(28)23(16)15(3)19(20)7-9-30-26/h10-11,21,26-27H,4-9,12H2,1-3H3 |
| Smiles | CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)C3C4=C(CCO3)C(=C5C(=C4)CCC5=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Monachosorum Flagellare (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Monachosorum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients