Rocagloic Acid , CAS No.190385-15-0

CAS: 190385-15-0 Cat. No.: R1247742 Summenformel: C₂₇H₂₆O₈ Molekulargewicht: 478.5

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Specifications

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Namen und Kennungen

• Kanonisches Lächeln: COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)O)C5=CC=CC=C5
• IUPAC Name: (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
• InChIKey: HLORMQRMDNZHJH-PXIJUOARSA-N
• INCHI: 1S/C27H26O8/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(29)30)24(28)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,28,31H,1-3H3,(H,29,30)/t21-,22-,24-,26+,27+/m1/s1
• Molekulargewicht: 478.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzofurans
      • Subclass Flavaglines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzofurans
• Subclass: Flavaglines
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavaglines
• Alternative Parents: Stilbenes Coumarans Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Beta hydroxy acids and derivatives Tertiary alcohols Secondary alcohols 1,2-diols Cyclic alcohols and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavagline skeleton - Stilbene - Coumaran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Beta-hydroxy acid - Monocyclic benzene moiety - Benzenoid - Hydroxy acid - Tertiary alcohol - Cyclic alcohol - 1,2-diol - Secondary alcohol - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Organooxygen compound - Organic oxygen compound - Carbonyl group - Alcohol - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as flavaglines. These are heterocyclic compounds with a structure characterized by a cyclopenta[b]benzofuran skeleton.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 478.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 478.163 Da
• Monoisotopic Mass: 478.163 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 762.000
• 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

Häufig gestellte Fragen

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 190385-15-0, the molecular formula is C27H26O8, and the molecular weight is 478.5 g/mol. InChIKey HLORMQRMDNZHJH-PXIJUOARSA-N.

What documentation is provided?

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