1-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-2,2-dimethylchromen-8-yl]ethanone
PubChem CID: 44448140
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| Compound Synonyms | CHEMBL256129 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 610.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-2,2-dimethylchromen-8-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C23H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPMHJMPSIKBEBR-LFIBNONCSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -3.18 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.523 |
| Compound Name | 1-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-2,2-dimethylchromen-8-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 370.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.650976244444446 |
| Inchi | InChI=1S/C23H30O4/c1-15(2)8-7-9-16(3)11-13-26-20-14-19(25)21(17(4)24)22-18(20)10-12-23(5,6)27-22/h8,10-12,14,25H,7,9,13H2,1-6H3/b16-11+ |
| Smiles | CC(=CCC/C(=C/COC1=C2C=CC(OC2=C(C(=C1)O)C(=O)C)(C)C)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melicope Semecarpifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all