(1S)-7-hydroxy-1-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalen-2-one
PubChem CID: 71726174
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| Compound Synonyms | CHEMBL2386314 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-7-hydroxy-1-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C16H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IMXAAFUJLPLVEW-INIZCTEOSA-N |
| Fcsp3 | 0.4375 |
| Logs | -3.334 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.1 |
| Compound Name | (1S)-7-hydroxy-1-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 260.329 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2756488105263153 |
| Inchi | InChI=1S/C16H20O3/c1-9(2)11-7-15(18)16(4,19-5)13-8-14(17)10(3)6-12(11)13/h6-9,17H,1-5H3/t16-/m0/s1 |
| Smiles | CC1=CC2=C(C=C1O)[C@](C(=O)C=C2C(C)C)(C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all