6-[(1R)-1-ethoxyethyl]-5-hydroxy-2-methylnaphthalene-1,4-dione
PubChem CID: 162897809
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-[(1R)-1-ethoxyethyl]-5-hydroxy-2-methylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GTRCPCGISSOHCV-SECBINFHSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.412 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.57 |
| Compound Name | 6-[(1R)-1-ethoxyethyl]-5-hydroxy-2-methylnaphthalene-1,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0266760105263155 |
| Inchi | InChI=1S/C15H16O4/c1-4-19-9(3)10-5-6-11-13(15(10)18)12(16)7-8(2)14(11)17/h5-7,9,18H,4H2,1-3H3/t9-/m1/s1 |
| Smiles | CCO[C@H](C)C1=C(C2=C(C=C1)C(=O)C(=CC2=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Maritima (Plant) Rel Props:Source_db:cmaup_ingredients