Sanshodiol - ≥98% , CAS No.54854-91-0

CAS: 54854-91-0 Cat. No.: S1284319 PubChem CID: 14237706

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: COC1=C(C=CC(=C1)C2C(C(CO2)CC3=CC4=C(C=C3)OCO4)CO)O
• IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol
• InChIKey: GRYMYKQGSSTJBA-UHFFFAOYSA-N
• INCHI: 1S/C20H22O6/c1-23-18-8-13(3-4-16(18)22)20-15(9-21)14(10-24-20)6-12-2-5-17-19(7-12)26-11-25-17/h2-5,7-8,14-15,20-22H,6,9-11H2,1H3
• Isomere SMILES: COC1=C(C=CC(=C1)C2C(C(CO2)CC3=CC4=C(C=C3)OCO4)CO)O
• Alternative CAS-Nummer: 54854-91-0
• PubChem CID: 14237706

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Klasse Furanoid lignans
      • Subclass Tetrahydrofuran lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Klasse: Furanoid lignans
• Subclass: Tetrahydrofuran lignans
• Intermediate Tree Nodes: Not available
• Direct Parent: 7,9'-epoxylignans
• Alternative Parents: Methoxyphenols Benzodioxoles Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Tetrahydrofurans Oxacyclic compounds Dialkyl ethers Acetals Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7,9p-epoxylignan - Methoxyphenol - Benzodioxole - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Tetrahydrofuran - Oxacycle - Acetal - Organoheterocyclic compound - Dialkyl ether - Ether - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 358.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 358.142 Da
• Monoisotopic Mass: 358.142 Da
• Topological Polar Surface Area: 77.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 460.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 54854-91-0. InChIKey GRYMYKQGSSTJBA-UHFFFAOYSA-N.

What documentation is provided?

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