(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-methyloxolan-2-one
PubChem CID: 162827360
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-methyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C21H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZAMXGUXQNPYBCF-BTYIYWSLSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.421 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.477 |
| Compound Name | (3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-methyloxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.38137428888889 |
| Inchi | InChI=1S/C21H24O6/c1-21(11-14-5-7-17(23)19(10-14)26-3)12-27-20(24)15(21)8-13-4-6-16(22)18(9-13)25-2/h4-7,9-10,15,22-23H,8,11-12H2,1-3H3/t15-,21-/m0/s1 |
| Smiles | C[C@@]1(COC(=O)[C@@H]1CC2=CC(=C(C=C2)O)OC)CC3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podocarpus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients