(3S,4S)-4-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
PubChem CID: 162899571
Connections displayed (default: 10).
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| Topological Polar Surface Area | 92.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4S)-4-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C23H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VGMOUMWYTMZSAT-VHPWJVAPSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -4.569 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.88 |
| Compound Name | (3S,4S)-4-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5225594129032265 |
| Inchi | InChI=1S/C23H28O8/c1-12-15(11-31-23(12)25)20(13-7-16(26-2)21(24)17(8-13)27-3)14-9-18(28-4)22(30-6)19(10-14)29-5/h7-10,12,15,20,24H,11H2,1-6H3/t12-,15+,20-/m0/s1 |
| Smiles | C[C@H]1[C@@H](COC1=O)[C@@H](C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Gaudichaudii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients