2,8-dihydroxy-5-methoxy-3,3,7-trimethyl-2H-cyclopenta[a]naphthalen-1-one
PubChem CID: 10869884
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,8-dihydroxy-5-methoxy-3,3,7-trimethyl-2H-cyclopenta[a]naphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C17H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PYGWCJYJAFKWQP-UHFFFAOYSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -1.395 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.405 |
| Compound Name | 2,8-dihydroxy-5-methoxy-3,3,7-trimethyl-2H-cyclopenta[a]naphthalen-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 286.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.930208352380953 |
| Inchi | InChI=1S/C17H18O4/c1-8-5-9-10(6-12(8)18)14-11(7-13(9)21-4)17(2,3)16(20)15(14)19/h5-7,16,18,20H,1-4H3 |
| Smiles | CC1=CC2=C(C=C3C(=C2C=C1O)C(=O)C(C3(C)C)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neoboutonia Glabrescens (Plant) Rel Props:Source_db:cmaup_ingredients