[(2R,3S,4S,5R,6R)-6-[(5,5-dimethyl-6-methylidene-3-oxocyclohexen-1-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID: 102596099
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4635003 |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 912.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[(5,5-dimethyl-6-methylidene-3-oxocyclohexen-1-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C27H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SLJXZSBKZITVLH-JPTAAFBWSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -3.278 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.981 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[(5,5-dimethyl-6-methylidene-3-oxocyclohexen-1-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9765017052631597 |
| Inchi | InChI=1S/C27H34O11/c1-14-16(10-17(28)11-27(14,2)3)12-37-26-25(33)24(32)23(31)20(38-26)13-36-21(29)7-6-15-8-18(34-4)22(30)19(9-15)35-5/h6-10,20,23-26,30-33H,1,11-13H2,2-5H3/b7-6+/t20-,23-,24+,25-,26-/m1/s1 |
| Smiles | CC1(CC(=O)C=C(C1=C)CO[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 |
| 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