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Sibiricaxanthone B - 98%, high purity , CAS No.241125-81-5
Basic Description
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
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.
Names and Identifiers
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
INCHI
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
InChIKey
LLMCZIBSELEBMK-UKHOTDCGSA-N
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
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
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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