[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoxy]oxan-2-yl]methyl acetate
PubChem CID: 163012650
Connections displayed (default: 10).
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoxy]oxan-2-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C18H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOELYFCABAGUOK-PJMGQNQSSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -1.315 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.643 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoxy]oxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4855660000000006 |
| Inchi | InChI=1S/C18H30O8/c1-10(2)12(6-7-18(4,5)23)8-25-17-16(22)15(21)14(20)13(26-17)9-24-11(3)19/h6-7,12-17,20-23H,1,8-9H2,2-5H3/b7-6+/t12-,13-,14-,15+,16-,17-/m1/s1 |
| Smiles | CC(=C)[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O)/C=C/C(C)(C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cleyera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Papaver Nudicaule (Plant) Rel Props:Source_db:cmaup_ingredients