(2S,3R,4R,5R,6S)-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
PubChem CID: 5319297
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| Compound Synonyms | DTXSID201104611, 97055-94-2, 4-[2,3-Dihydro-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2-benzofuranyl]-2-methoxyphenyl 6-deoxy-I+/--L-mannopyranoside |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C26H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYWCDZKQBWSMDD-JNOGGQTRSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.694 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.4 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.124664266666669 |
| Inchi | InChI=1S/C26H34O10/c1-13-21(29)22(30)23(31)26(34-13)35-18-7-6-15(11-19(18)32-2)24-17(12-28)16-9-14(5-4-8-27)10-20(33-3)25(16)36-24/h6-7,9-11,13,17,21-24,26-31H,4-5,8,12H2,1-3H3/t13-,17?,21-,22+,23+,24?,26-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)C3C(C4=C(O3)C(=CC(=C4)CCCO)OC)CO)OC)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pinus Massoniana (Plant) Rel Props:Source_db:cmaup_ingredients