[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 10896592
Connections displayed (default: 10).
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C26H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKLGSQGMEBBJAW-VSAAJHCVSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.464 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.074 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 518.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.463393000000002 |
| Inchi | InChI=1S/C26H30O11/c1-33-11-3-4-15-6-9-19(20(13-15)34-2)36-26-25(32)24(31)23(30)21(37-26)14-35-22(29)10-7-16-5-8-17(27)18(28)12-16/h3-10,12-13,21,23-28,30-32H,11,14H2,1-2H3/b4-3+,10-7+/t21-,23-,24+,25-,26-/m1/s1 |
| Smiles | COC/C=C/C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Dracunculifolia (Plant) Rel Props:Source_db:cmaup_ingredients