(3aS)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
PubChem CID: 5316541
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 622.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3aS)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VDYACOATPFOZIO-PUIQFUQLSA-N |
| Fcsp3 | 0.3809523809523809 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (3aS)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8153608307692317 |
| Inchi | InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13?,20?,21-/m0/s1 |
| Smiles | CC1C(OC2=CC(=O)C(=C[C@]12OC)CC=C)C3=CC(=C(C=C3)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients