(2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(4-hydroxyphenyl)-2,3-dimethylbutan-1-one
PubChem CID: 44450606
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| Compound Synonyms | CHEMBL261195 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(4-hydroxyphenyl)-2,3-dimethylbutan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C19H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ADYNTRRRWKUCKH-OLZOCXBDSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -4.42 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.778 |
| Compound Name | (2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(4-hydroxyphenyl)-2,3-dimethylbutan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5543499565217385 |
| Inchi | InChI=1S/C19H20O4/c1-12(9-14-3-8-17-18(10-14)23-11-22-17)13(2)19(21)15-4-6-16(20)7-5-15/h3-8,10,12-13,20H,9,11H2,1-2H3/t12-,13+/m1/s1 |
| Smiles | C[C@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)C(=O)C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iryanthera Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all