[(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate
PubChem CID: 162650109
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| Compound Synonyms | CHEMBL4748853 |
|---|---|
| Topological Polar Surface Area | 97.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C24H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKZDDTHLOKTDJQ-YOYNUQPSSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -4.017 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.004 |
| Compound Name | [(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.998472800000001 |
| Inchi | InChI=1S/C24H36O8/c1-8-16(26)19-20-22(3,4)17(30-14(2)25)10-11-23(20,5)24(29-7,32-19)12-9-15-13-18(28-6)31-21(15)27/h13,17-20H,8-12H2,1-7H3/t17-,18?,19-,20+,23+,24-/m1/s1 |
| Smiles | CCC(=O)[C@@H]1[C@@H]2[C@](CC[C@H](C2(C)C)OC(=O)C)([C@](O1)(CCC3=CC(OC3=O)OC)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients