(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)(113C)methyl](213C)oxolan-2-one
PubChem CID: 11631883
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 3.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)(113C)methyl](213C)oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MATGKVZWFZHCLI-BDVVKRQVSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.813 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.981 |
| Compound Name | (3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)(113C)methyl](213C)oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 361.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 361.152 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 361.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.079814261562462 |
| Inchi | InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1/i7+1,8+1,20+1 |
| Smiles | COC1=C(C=CC(=C1)[13CH2][C@H]2CO[13C](=O)[C@@H]2[13CH2]C3=CC(=C(C=C3)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinus Massoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Podocarpus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tsuga Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients