Piperenone - ≥95% , CAS No.57625-31-7

CAS: 57625-31-7 Cat. No.: P974409 PubChem CID: 36406703

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1C(OC2(C1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC(=C(C=C3)OC)OC
• IUPAC Name: (2S,3R,3aS,7aR)-2-(3,4-dimethoxyphenyl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one
• InChIKey: IYGFCSHMPLAHTK-WBBCYVCWSA-N
• INCHI: 1S/C22H28O6/c1-7-8-16-12-21(26-5)14(2)20(28-22(21,27-6)13-17(16)23)15-9-10-18(24-3)19(11-15)25-4/h7,9-12,14,20H,1,8,13H2,2-6H3/t14-,20+,21+,22-/m1/s1
• Isomeric SMILES: C[C@@H]1[C@H](O[C@]2([C@@]1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC(=C(C=C3)OC)OC
• PubChem CID: 36406703

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Benzofurans Phenoxy compounds Anisoles Ketals Cyclohexenones Alkyl aryl ethers Tetrahydrofurans Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Benzofuran - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Ketal - Cyclohexenone - Tetrahydrofuran - Ketone - Cyclic ketone - Acetal - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Carbonyl group - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 388.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 388.189 Da
• Monoisotopic Mass: 388.189 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 631.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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