R-(+)-Marmin-6'-Octanoate
PubChem CID: 71584574
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| Compound Synonyms | R-(+)-Marmin-6'-octanoate, ((E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl) octanoate, [(E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] octanoate, CHEMBL2346914, R-(+)-Marmin-6''''-octanoate, BDBM50490820, R-(+)-MARMIN-6''-OCTANOATE |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q9Y6M9 |
| Iupac Name | [(E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] octanoate |
| Prediction Hob | 1.0 |
| Xlogp | 6.5 |
| Molecular Formula | C27H38O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEGHXNCKKXBSHJ-BKWQBPKISA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -5.115 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.425 |
| Compound Name | R-(+)-Marmin-6'-Octanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 458.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.960431424242426 |
| Inchi | InChI=1S/C27H38O6/c1-5-6-7-8-9-10-25(28)33-24(27(3,4)30)15-11-20(2)17-18-31-22-14-12-21-13-16-26(29)32-23(21)19-22/h12-14,16-17,19,24,30H,5-11,15,18H2,1-4H3/b20-17+/t24-/m1/s1 |
| Smiles | CCCCCCCC(=O)O[C@H](CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C(C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all