2-{4-[4-(3,4-Dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-3-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 53395135
Connections displayed (default: 10).
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| Compound Synonyms | BCP26036, PD056285, (2S,3R,4S,5S,6R)-2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 2-{4-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-3-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol, 84233-74-9 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-[3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C27H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTIZEXUIEBLYBL-UHFFFAOYSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.098 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.166 |
| Compound Name | 2-{4-[4-(3,4-Dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-3-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3639438105263166 |
| Inchi | InChI=1S/C27H34O11/c1-32-18-7-4-13(8-20(18)34-3)25-16-11-36-26(17(16)12-35-25)15-6-5-14(9-19(15)33-2)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,16-17,21-31H,10-12H2,1-3H3 |
| Smiles | COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=C(C=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phillyrea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients