Dihydrodehydrodiconiferyl alcohol 9-O-
PubChem CID: 102284482
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| Compound Synonyms | 1252572-36-3, Dihydrodehydrodiconiferyl alcohol 9-O-, A-L-rhamnopyranoside, Dihydrodehydrodiconiferyl alcohol 9-O-alpha-L-rhamnopyranoside, CHEMBL3581701, HY-N12102, CS-0891692, G88954, (2R,3R,4R,5R,6S)-2-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-methyloxane-3,4,5-triol |
|---|---|
| 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 | 7.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C26H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZOQXURHSVUEDM-FNMKIYJNSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.472 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.524 |
| Compound Name | Dihydrodehydrodiconiferyl alcohol 9-O-, A-L-rhamnopyranoside |
| 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 | -3.256964266666668 |
| Inchi | InChI=1S/C26H34O10/c1-13-21(29)22(30)23(31)26(35-13)34-12-17-16-9-14(5-4-8-27)10-20(33-3)25(16)36-24(17)15-6-7-18(28)19(11-15)32-2/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)OC[C@@H]2[C@H](OC3=C2C=C(C=C3OC)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 Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients