4-[2-(1,3-Benzodioxol-5-yl)-1-methylethyl]-4,5-dimethoxy-2-(2-propenyl)-2,5-cyclohexadien-1-one
PubChem CID: 25774968
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| Compound Synonyms | CHEMBL290066, 4-[2-(1,3-Benzodioxol-5-yl)-1-methylethyl]-4,5-dimethoxy-2-(2-propenyl)-2,5-cyclohexadien-1-one, HY-N3489, AKOS040761880, CS-0024367 |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S)-4-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SMOHLDSEWHACKE-SPLOXXLWSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.822 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.124 |
| Compound Name | 4-[2-(1,3-Benzodioxol-5-yl)-1-methylethyl]-4,5-dimethoxy-2-(2-propenyl)-2,5-cyclohexadien-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.076960830769231 |
| Inchi | InChI=1S/C21H24O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-8,10-12,14H,1,6,9,13H2,2-4H3/t14-,21-/m1/s1 |
| Smiles | C[C@H](CC1=CC2=C(C=C1)OCO2)[C@@]3(C=C(C(=O)C=C3OC)CC=C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Magnolia Denudata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all