Leptophylloside , CAS No.53846-51-8

CAS: 53846-51-8 Cat. No.: L1251110 Formula: C₂₀H₂₄O₁₀ Molecular Weight: 424.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

Canonical Smiles

CC(C)([C@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

IUPAC Name

(2R)-9-hydroxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one

InChIKey

QZUDEXAHKXCIDG-NUUDRHLNSA-N

INCHI

1S/C20H24O10/c1-20(2,30-19-15(25)14(24)13(23)10(7-21)27-19)11-6-9-5-8-3-4-12(22)29-17(8)16(26)18(9)28-11/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3/t10-,11-,13-,14+,15-,19+/m1/s1

Molecular Weight

424.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Furanocoumarins
        • Level5 Linear furanocoumarins
          • Level6 Psoralens

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Furanocoumarins
• Intermediate Tree Nodes: Linear furanocoumarins
• Direct Parent: Psoralens
• Alternative Parents: Hexoses O-glycosyl compounds 1-benzopyrans Coumarans Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Oxanes Heteroaromatic compounds Lactones Secondary alcohols Oxacyclic compounds Polyols Acetals Hydrocarbon derivatives Primary alcohols Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Psoralen - Hexose monosaccharide - O-glycosyl compound - Glycosyl compound - Benzopyran - 1-benzopyran - Coumaran - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Pyranone - Pyran - Monosaccharide - Oxane - Benzenoid - Heteroaromatic compound - Secondary alcohol - Lactone - Acetal - Ether - Oxacycle - Organoheterocyclic compound - Polyol - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Primary alcohol - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.
• 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: 424.400 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 424.137 Da
• Monoisotopic Mass: 424.137 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 680.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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