(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]prop-2-enoxy]oxane-3,4,5-triol
PubChem CID: 162980578
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.4 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]prop-2-enoxy]oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C16H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QKJOREVIVNVECZ-RCZWDNKTSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.671 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.114 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]prop-2-enoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7804436000000003 |
| Inchi | InChI=1S/C16H26O6/c1-9-3-5-11(6-4-9)10(2)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3,11-20H,2,4-8H2,1H3/t11-,12+,13+,14-,15+,16+/m0/s1 |
| Smiles | CC1=CC[C@@H](CC1)C(=C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Triflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Drimia Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Prunus Cerasoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Zaluzianskya Capensis (Plant) Rel Props:Source_db:cmaup_ingredients