2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol
PubChem CID: 10067873
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| Compound Synonyms | 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol, 50354-29-5, CHEBI:175784, DTXSID601136193, DB-267062, 1-(1,3-benzodioxol-5-yl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propan-1-ol, 1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propan-1-ol, alpha-[1-[2,6-dimethoxy-4-(2-propenyl)phenoxy]ethyl ]-1,3-benzodioxole-5-methanol, I+/--[1-[2,6-Dimethoxy-4-(2-propen-1-yl)phenoxy]ethyl]-1,3-benzodioxole-5-methanol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCC2CCC3CCCC3C2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | C=CCcccOC))ccc6)OC)))OCCcccccc6)OCO5))))))))O))C |
| Heavy Atom Count | 27.0 |
| Scaffold Graph Node Level | C1CCC(OCCC2CCC3OCOC3C2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(1,3-benzodioxol-5-yl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.0 |
| Superclass | Lignans, neolignans and related compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24O6 |
| Scaffold Graph Node Bond Level | c1ccc(OCCc2ccc3c(c2)OCO3)cc1 |
| Inchi Key | RRMZKOOCNBRGQT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 2-(4-allyl-2,6-dimethoxyphenoxy)-1 -(3 ,4-methylenedioxyphenyl)-1-propanol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CO, c1cOCO1, cOC |
| Compound Name | 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol |
| Kingdom | Organic compounds |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24O6/c1-5-6-14-9-18(23-3)21(19(10-14)24-4)27-13(2)20(22)15-7-8-16-17(11-15)26-12-25-16/h5,7-11,13,20,22H,1,6,12H2,2-4H3 |
| Smiles | CC(C(C1=CC2=C(C=C1)OCO2)O)OC3=C(C=C(C=C3OC)CC=C)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Lignans, neolignans and related compounds |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Reference:ISBN:9770972795006