(2S)-2,6-dihydroxy-4,7-dimethyl-2-propan-2-ylnaphthalen-1-one
PubChem CID: 642913
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| Compound Synonyms | CHEMBL461485 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2,6-dihydroxy-4,7-dimethyl-2-propan-2-ylnaphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KXIUPESKOQTYRQ-OAHLLOKOSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.185 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.486 |
| Compound Name | (2S)-2,6-dihydroxy-4,7-dimethyl-2-propan-2-ylnaphthalen-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2424638666666663 |
| Inchi | InChI=1S/C15H18O3/c1-8(2)15(18)7-10(4)11-6-13(16)9(3)5-12(11)14(15)17/h5-8,16,18H,1-4H3/t15-/m1/s1 |
| Smiles | CC1=CC2=C(C=C1O)C(=C[C@](C2=O)(C(C)C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heterotheca Grandiflora (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Heterotheca Inuloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all