(2R,3S,4S,5R,6S)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-methoxyoxolan-2-yl]oxymethyl]-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol
PubChem CID: 162883468
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-methoxyoxolan-2-yl]oxymethyl]-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C21H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDBBMLXDYNZJSP-KGMNEAJASA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -2.597 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.818 |
| Compound Name | (2R,3S,4S,5R,6S)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-methoxyoxolan-2-yl]oxymethyl]-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6665020000000006 |
| Inchi | InChI=1S/C21H30O11/c1-4-5-11-6-7-12(13(8-11)27-2)31-19-17(24)16(23)15(22)14(32-19)9-29-20-18(25)21(26,28-3)10-30-20/h4,6-8,14-20,22-26H,1,5,9-10H2,2-3H3/t14-,15-,16+,17-,18+,19-,20-,21+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@@](CO3)(O)OC)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients