[(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID: 162868902
Connections displayed (default: 10).
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJRJGAUGFAKVDQ-BDBHOTGSSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.364 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.577 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[(2R,4R)-4-acetyloxy-5-methyl-2-prop-1-en-2-ylhex-5-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2852954000000008 |
| Inchi | InChI=1S/C20H32O9/c1-10(2)14(7-15(11(3)4)28-13(6)22)8-27-20-19(25)18(24)17(23)16(29-20)9-26-12(5)21/h14-20,23-25H,1,3,7-9H2,2,4-6H3/t14-,15+,16+,17+,18-,19+,20+/m0/s1 |
| Smiles | CC(=C)[C@@H](C[C@H](C(=C)C)OC(=O)C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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