1-[9-Hydroxy-1,5,5-trimethyl-8-(3-methylbut-2-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]ethanone
PubChem CID: 155562387
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4585432 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[9-hydroxy-1,5,5-trimethyl-8-(3-methylbut-2-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C23H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGAJNFVQBYRCIY-UHFFFAOYSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -2.639 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.366 |
| Compound Name | 1-[9-Hydroxy-1,5,5-trimethyl-8-(3-methylbut-2-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4046762444444445 |
| Inchi | InChI=1S/C23H30O4/c1-12(2)7-8-14-19(25)17(13(3)24)21-18-15-11-23(6,27-21)10-9-16(15)22(4,5)26-20(14)18/h7,15-16,25H,8-11H2,1-6H3 |
| Smiles | CC(=CCC1=C(C(=C2C3=C1OC(C4C3CC(O2)(CC4)C)(C)C)C(=O)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients