[(1S)-1-(8-hydroxy-5-methoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate
PubChem CID: 46833121
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| Compound Synonyms | CHEMBL1097732 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S)-1-(8-hydroxy-5-methoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZRTAPXYXXAPASQ-HNNXBMFYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.421 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.933 |
| Compound Name | [(1S)-1-(8-hydroxy-5-methoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8419506000000005 |
| Inchi | InChI=1S/C19H20O6/c1-10(2)5-7-15(25-11(3)20)12-9-14(22)17-16(24-4)8-6-13(21)18(17)19(12)23/h5-6,8-9,15,21H,7H2,1-4H3/t15-/m0/s1 |
| Smiles | CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)OC)OC(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all