Calycanthoside - ≥98% , CAS No.483-91-0

CAS: 483-91-0 Cat. No.: C1352965 Formula: C₁₇H₂₀O₁₀ Molecular Weight: 384.33 PubChem CID: 5318566

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=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O

IUPAC Name

6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

InChIKey

IKUQEFGEUOOPGY-QSDFBURQSA-N

INCHI

1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(24-2)15(8)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3/t9-,11-,12+,13-,17+/m1/s1

Isomeric SMILES

COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

PubChem CID

5318566

Molecular Weight

384.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Coumarin glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Coumarin glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarin glycosides
• Alternative Parents: Phenolic glycosides Hexoses O-glycosyl compounds 1-benzopyrans Anisoles Pyranones and derivatives Alkyl aryl ethers Oxanes Heteroaromatic compounds Lactones Secondary alcohols Polyols Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin-7-o-glycoside - Coumarin o-glycoside - Phenolic glycoside - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Anisole - Alkyl aryl ether - Pyranone - Benzenoid - Monosaccharide - Oxane - Pyran - Heteroaromatic compound - Secondary alcohol - Lactone - Acetal - Organoheterocyclic compound - Ether - Oxacycle - Polyol - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Primary alcohol - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.
• 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: 384.300 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 384.106 Da
• Monoisotopic Mass: 384.106 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 554.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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