(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol
PubChem CID: 11132508
Connections displayed (default: 10).
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C19H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QOLJILMTPKQQQA-DGJKUZGGSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -2.466 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.617 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.910638800000001 |
| Inchi | InChI=1S/C19H34O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3/t11-,12-,14-,15-,16+,17-,18-/m1/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O)(C)C)CC[C@@H](C)O[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 Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients