Sibiricaxanthone B - ≥98% , CAS No.241125-81-5

CAS: 241125-81-5 Cat. No.: S664614 PubChem CID: 21581293

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: C1C(C(C(O1)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)CO)O)O)O)(CO)O
• IUPAC Name: 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,7-trihydroxyxanthen-9-one
• InChIKey: LLMCZIBSELEBMK-UKHOTDCGSA-N
• INCHI: 1S/C24H26O14/c25-5-13-17(30)19(32)21(38-23-22(33)24(34,6-26)7-35-23)20(37-13)14-10(28)4-12-15(18(14)31)16(29)9-3-8(27)1-2-11(9)36-12/h1-4,13,17,19-23,25-28,30-34H,5-7H2/t13-,17-,19+,20+,21-,22+,23+,24-/m1/s1
• Isomeric SMILES: C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)CO)O)O)O)(CO)O
• PubChem CID: 21581293

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes
            • Level7 Xanthones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans - Xanthenes
• Direct Parent: Xanthones
• Alternative Parents: Phenolic glycosides C-glycosyl compounds Chromones O-glycosyl compounds Disaccharides Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Oxanes Vinylogous acids Tertiary alcohols Oxolanes Heteroaromatic compounds Secondary alcohols Polyols Acetals Oxacyclic compounds Dialkyl ethers Organic oxides Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenolic glycoside - Xanthone - C-glycosyl compound - Chromone - Disaccharide - O-glycosyl compound - Glycosyl compound - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Oxane - Pyran - Benzenoid - Oxolane - Vinylogous acid - Tertiary alcohol - Heteroaromatic compound - Secondary alcohol - Acetal - Dialkyl ether - Ether - Oxacycle - Polyol - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
• 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: 538.500 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 5
• Exact Mass: 538.132 Da
• Monoisotopic Mass: 538.132 Da
• Topological Polar Surface Area: 236.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 860.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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