[(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl] acetate
PubChem CID: 162912716
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C26H36O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BWFBYMWNGMAUMC-UELGWNLWSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -4.37 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.286 |
| Compound Name | [(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 476.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.266697435294119 |
| Inchi | InChI=1S/C26H36O8/c1-13(12-24(7)23-26(9,34-23)17(5)33-24)11-14(2)20(31-18(6)27)25(8,29)21-15(3)19(30-10)16(4)22(28)32-21/h11-12,17,20,23,29H,1-10H3/b13-12+,14-11+/t17-,20+,23+,24+,25+,26-/m1/s1 |
| Smiles | C[C@@H]1[C@@]2([C@@H](O2)[C@](O1)(C)/C=C(\C)/C=C(\C)/[C@@H]([C@@](C)(C3=C(C(=C(C(=O)O3)C)OC)C)O)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Pilosissima (Plant) Rel Props:Source_db:cmaup_ingredients