[(1R,2S,3R)-1-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl] acetate
PubChem CID: 162856053
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| Topological Polar Surface Area | 74.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2S,3R)-1-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Is Pains | False |
| Molecular Formula | C23H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUUHIXIUHGVFKO-HUYGQZFBSA-N |
| Fcsp3 | 0.4347826086956521 |
| Rotatable Bond Count | 10.0 |
| Compound Name | [(1R,2S,3R)-1-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.204 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 402.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 402.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.974126296551725 |
| Inchi | InChI=1S/C23H30O6/c1-14(11-17-7-9-19(25)21(12-17)27-5)15(2)23(29-16(3)24)18-8-10-20(26-4)22(13-18)28-6/h7-10,12-15,23,25H,11H2,1-6H3/t14-,15+,23-/m1/s1 |
| Smiles | C[C@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)[C@H](C2=CC(=C(C=C2)OC)OC)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casuarina Equisetifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mollugo Pentaphylla (Plant) Rel Props:Source_db:cmaup_ingredients