Sibiricose A1 - ≥97% , CAS No.139726-40-2

CAS: 139726-40-2 Cat. No.: S768932 PubChem CID: 6326016

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• InChIKey: DJBWDHVUJCXYBH-IBVGEFGBSA-N
• INCHI: 1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)27)3-4-15(26)35-8-14-17(28)19(30)20(31)22(36-14)38-23(9-25)21(32)18(29)13(7-24)37-23/h3-6,13-14,17-22,24-25,27-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1
• Isomeric SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O
• Alternate CAS: 139726-40-2
• PubChem CID: 6326016

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumaric acids and derivatives
• Alternative Parents: Cinnamic acid esters C-glycosyl compounds Disaccharides O-glycosyl compounds Dimethoxybenzenes Methoxyphenols Phenoxy compounds Styrenes Anisoles Alkyl aryl ethers Fatty acid esters Ketals Oxanes Tetrahydrofurans Enoate esters Secondary alcohols Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Coumaric acid or derivatives - Cinnamic acid ester - C-glycosyl compound - Disaccharide - Glycosyl compound - O-glycosyl compound - M-dimethoxybenzene - Dimethoxybenzene - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Styrene - Alkyl aryl ether - Ketal - Fatty acid ester - Phenol - Benzenoid - Oxane - Fatty acyl - Monocyclic benzene moiety - Enoate ester - Tetrahydrofuran - Alpha,beta-unsaturated carboxylic ester - Secondary alcohol - Carboxylic acid ester - Polyol - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Oxacycle - Acetal - Ether - Carboxylic acid derivative - Primary alcohol - Carbonyl group - Alcohol - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene 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: 548.500 g/mol
• XLogP3: -2.000
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 11
• Exact Mass: 548.174 Da
• Monoisotopic Mass: 548.174 Da
• Topological Polar Surface Area: 234.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 783.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1