[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]methoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID: 102596098
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| Compound Synonyms | CHEMBL4637925 |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]methoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C27H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGHMUAWQXUYUAJ-JALQXBGLSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.848 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.252 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]methoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 536.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1591009052631605 |
| Inchi | InChI=1S/C27H36O11/c1-14-8-16(28)11-27(2,3)17(14)12-37-26-25(33)24(32)23(31)20(38-26)13-36-21(29)7-6-15-9-18(34-4)22(30)19(10-15)35-5/h6-10,17,20,23-26,30-33H,11-13H2,1-5H3/b7-6+/t17-,20+,23+,24-,25+,26+/m0/s1 |
| Smiles | CC1=CC(=O)CC([C@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC)O)O)O)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients