Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44524
Common Name:	Dillapiol
Systematic Name:	4,5-dimethoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole
RefMet Name:	Dillapiol
Synonyms:	[PubChem Synonyms]
Exact Mass:	222.0892 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C12H14O4
InChIKey:	LIKYNOPXHGPMIH-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzodioxoles [C0000296]
ClassyFire subclass:	Benzodioxoles [C0000296]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C=CCc1cc2c(c(c1OC)OC)OCO2
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	205.14 Å3 molecule-1
Toplogical Polar Sufrace Area:	41.06 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	2.16
Molar Refractivity:	59.57
Fraction sp3 Carbons:	0.33
sp3 Carbons:	4

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y