[2-[(3,4-Dimethoxyphenyl)methyl]-2,3-dihydroxycyclopropyl]methyl 3,4-dihydroxybenzoate
PubChem CID: 5321463
Connections displayed (default: 10).
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydroxycyclopropyl]methyl 3,4-dihydroxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YFTZOOKESGCQMT-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.208 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.803 |
| Compound Name | [2-[(3,4-Dimethoxyphenyl)methyl]-2,3-dihydroxycyclopropyl]methyl 3,4-dihydroxybenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.044948457142857 |
| Inchi | InChI=1S/C20H22O8/c1-26-16-6-3-11(7-17(16)27-2)9-20(25)13(18(20)23)10-28-19(24)12-4-5-14(21)15(22)8-12/h3-8,13,18,21-23,25H,9-10H2,1-2H3 |
| Smiles | COC1=C(C=C(C=C1)CC2(C(C2O)COC(=O)C3=CC(=C(C=C3)O)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spiraea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Spiraea Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients