Myricanol - ≥98% , CAS No.33606-81-4

CAS: 33606-81-4 Cat. No.: M770598 PubChem CID: 161779

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C2C=C(CCCCC(CCC3=CC2=C(C=C3)O)O)C(=C1OC)O
• IUPAC Name: (9R)-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,15-triol
• InChIKey: SBGBAZQAEOWGFT-OAHLLOKOSA-N
• INCHI: 1S/C21H26O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,15,22-24H,3-7,9H2,1-2H3/t15-/m1/s1
• Isomeric SMILES: COC1=C2C=C(CCCC[C@H](CCC3=CC2=C(C=C3)O)O)C(=C1OC)O
• Alternate CAS: 33606-81-4
• PubChem CID: 161779
• MeSH Entry Terms: myricanol

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Diarylheptanoids
      • Subclass Cyclic diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Diarylheptanoids
• Subclass: Cyclic diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Meta,meta-bridged biphenyls
• Alternative Parents: Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Secondary alcohols Polyols Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Meta,meta-bridged biphenyl - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Secondary alcohol - Polyol - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position.
• 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: 358.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 358.178 Da
• Monoisotopic Mass: 358.178 Da
• Topological Polar Surface Area: 79.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 431.000
• 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