4-[2-[(1R,2R,3S)-2-[2-(3,4-dihydroxyphenyl)ethenoxy]-3-hydroxycyclopentyl]oxyethenyl]benzene-1,2-diol
PubChem CID: 162854466
Connections displayed (default: 10).
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 537.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[2-[(1R,2R,3S)-2-[2-(3,4-dihydroxyphenyl)ethenoxy]-3-hydroxycyclopentyl]oxyethenyl]benzene-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQXMJYFFQYYWMB-IOMROCGXSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -2.966 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.194 |
| Compound Name | 4-[2-[(1R,2R,3S)-2-[2-(3,4-dihydroxyphenyl)ethenoxy]-3-hydroxycyclopentyl]oxyethenyl]benzene-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.040522857142857 |
| Inchi | InChI=1S/C21H22O7/c22-15-3-1-13(11-18(15)25)7-9-27-20-6-5-17(24)21(20)28-10-8-14-2-4-16(23)19(26)12-14/h1-4,7-12,17,20-26H,5-6H2/t17-,20+,21+/m0/s1 |
| Smiles | C1C[C@H]([C@@H]([C@H]1O)OC=CC2=CC(=C(C=C2)O)O)OC=CC3=CC(=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients