(2R,3R,4R,5R,6S)-2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-methyloxane-3,4,5-triol
PubChem CID: 5319295
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C25H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKOVFEOUMNYYQW-LOKQEUGTSA-N |
| Fcsp3 | 0.52 |
| Logs | -3.361 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.618 |
| Compound Name | (2R,3R,4R,5R,6S)-2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 492.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.035144485714287 |
| Inchi | InChI=1S/C25H32O10/c1-12-20(29)21(30)22(31)25(34-12)33-11-16-15-8-13(4-3-7-26)9-18(28)24(15)35-23(16)14-5-6-17(27)19(10-14)32-2/h5-6,8-10,12,16,20-23,25-31H,3-4,7,11H2,1-2H3/t12-,16?,20-,21+,22+,23?,25+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2C(OC3=C2C=C(C=C3O)CCCO)C4=CC(=C(C=C4)O)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