(2R,3R,4S,5R)-2-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxane-3,4,5-triol
PubChem CID: 162974221
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 79.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R,4S,5R)-2-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GURCFOSKFBVVCE-RRWCZSPKSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.145 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.092 |
| Compound Name | (2R,3R,4S,5R)-2-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.229719400000001 |
| Inchi | InChI=1S/C20H34O5/c1-13(2)16-9-7-15(8-10-16)6-4-5-14(3)11-24-20-19(23)18(22)17(21)12-25-20/h7,14,16-23H,1,4-6,8-12H2,2-3H3/t14-,16+,17-,18+,19-,20-/m1/s1 |
| Smiles | C[C@H](CCCC1=CC[C@@H](CC1)C(=C)C)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angiopteris Evecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Byrsonima Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cassipourea Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lomatia Silaifolia (Plant) Rel Props:Source_db:cmaup_ingredients