1,1-Dimethylethyl 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate , CAS No.178445-89-1

CAS: 178445-89-1 Cat. No.: D1265914 PubChem CID: 6612781

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)COC1=CC=CC(=C1)C(CCC2=CC(=C(C=C2)OC)OC)O
• IUPAC Name: tert-butyl 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate
• InChIKey: LTSMVCSYXYLQNM-LJQANCHMSA-N
• INCHI: 1S/C23H30O6/c1-23(2,3)29-22(25)15-28-18-8-6-7-17(14-18)19(24)11-9-16-10-12-20(26-4)21(13-16)27-5/h6-8,10,12-14,19,24H,9,11,15H2,1-5H3/t19-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)COC1=CC=CC(=C1)[C@@H](CCC2=CC(=C(C=C2)OC)OC)O
• Alternate CAS: 178445-89-1
• PubChem CID: 6612781

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear 1,3-diarylpropanoids
• Alternative Parents: Phenoxyacetic acid derivatives Dimethoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers Secondary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Phenoxyacetate - Dimethoxybenzene - O-dimethoxybenzene - Methoxybenzene - Anisole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Secondary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxide - Organooxygen compound - Aromatic alcohol - Carbonyl group - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
• External Descriptors: Not available

Data sources

1. 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. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 402.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 402.204 Da
• Monoisotopic Mass: 402.204 Da
• Topological Polar Surface Area: 74.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 488.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1