4-[4-(1,3-Benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
PubChem CID: 13844304
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| Compound Synonyms | 4-[4-(1,3-Benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol, (+)-Anwulignan, Anwuligan, Calophyn, Compound NP-013791, QDDILOVMGWUNGD-UHFFFAOYSA-N, AKOS040738922, NS00097293, 4-[4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-2-methoxy-phenol, 4-[4-(2H-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol, Phenol, 4-[4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxy-, [S-(R*,S*)]- |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Description | Constituent of Myristica fragrans (nutmeg). Macelignan is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Class | Dibenzylbutane lignans |
| Xlogp | 5.2 |
| Superclass | Lignans, neolignans and related compounds |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDDILOVMGWUNGD-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.778 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 4.1 |
| Synonyms | Anwulignan, Calophyn, Macelignan |
| Compound Name | 4-[4-(1,3-Benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -5.100929600000001 |
| Inchi | InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3 |
| Smiles | CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Dibenzylbutane lignans |
- 1. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients