4-[[(4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol
PubChem CID: 52940260
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.4 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[[(4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MHXCIKYXNYCMHY-VSUHRXMYSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.606 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.518 |
| Compound Name | 4-[[(4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.532055661538462 |
| Inchi | InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14?,15-,20+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)CC2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Piptanthus Nanus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tsuga Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients