(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 10086989
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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,6S)-2-(hydroxymethyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C16H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YUTAFQVKXLDYFG-FWXGHANASA-N |
| Fcsp3 | 0.75 |
| Logs | -1.408 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.154 |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]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(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3,11-20H,1,4-8H2,2H3/t11-,12-,13-,14+,15-,16+/m1/s1 |
| Smiles | CC(=C)[C@H]1CCC(=CC1)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 Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients