[(1S,6S,7R,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
PubChem CID: 145952618
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4175509 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,6S,7R,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C20H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYTOSLWUTYQZOO-JOCLIGHLSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.154 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.671 |
| Compound Name | [(1S,6S,7R,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.116602400000001 |
| Inchi | InChI=1S/C20H30O8/c1-11(2)5-16(23)26-8-13-9-27-19(28-17(24)6-12(3)4)18-14(13)7-15(22)20(18,25)10-21/h7,9,11-12,15,18-19,21-22,25H,5-6,8,10H2,1-4H3/t15-,18+,19-,20+/m0/s1 |
| Smiles | CC(C)CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@@]2(CO)O)O)OC(=O)CC(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients