[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3E)-5-methyl-2-prop-1-en-2-ylhexa-3,5-dienoxy]oxan-2-yl]methyl acetate
PubChem CID: 163014172
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3E)-5-methyl-2-prop-1-en-2-ylhexa-3,5-dienoxy]oxan-2-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C18H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQUOWXXVHNHTIM-CRVFKTDLSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -1.771 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.986 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3E)-5-methyl-2-prop-1-en-2-ylhexa-3,5-dienoxy]oxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4448730000000003 |
| Inchi | InChI=1S/C18H28O7/c1-10(2)6-7-13(11(3)4)8-24-18-17(22)16(21)15(20)14(25-18)9-23-12(5)19/h6-7,13-18,20-22H,1,3,8-9H2,2,4-5H3/b7-6+/t13-,14+,15+,16-,17+,18+/m0/s1 |
| Smiles | CC(=C)/C=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 |
| 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