(β,β-Dimethylacryl)shikonin - ≥98%(HPLC) , CAS No.24502-79-2

CAS: 24502-79-2 Cat. No.: B299092 Peso molecular: 370.40

GRADE & PURITY ≥98%(HPLC)

Synonyms

[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate | 2-Butenoic acid, 3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (R)- | b, b-Dimethylacrylshikonin | Dimethylacrylshi

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Sinónimos

[(1R)-1-(5, 8-dihydroxy-1, 4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate | 2-Butenoic acid, 3-methyl-, 1-(1, 4-dihydro-5, 8-dihydroxy-1, 4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (R)- | b, b-Dimethylacrylshikonin | Dimethylacrylshi

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504758937
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758937
• Sonrisas canónicas: CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C
• IUPAC Name: [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate
• InChIKey: BATBOVZTQBLKIL-QGZVFWFLSA-N
• INCHI: 1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1
• Isómeros SMILES: CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C
• Peso molecular: 370.40
• Reaxy-Rn: 2063087
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2063087&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes
      • Subclass Naphthoquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Naphthoquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoquinones
• Alternative Parents: Bicyclic monoterpenoids Aromatic monoterpenoids Quinones Aryl ketones Fatty acid esters 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthoquinone - Aromatic monoterpenoid - Bicyclic monoterpenoid - Monoterpenoid - Aryl ketone - Quinone - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Fatty acyl - Vinylogous acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
• External Descriptors: naphthoquinone

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

Propiedades químicas y físicas

• Sensibilidad: light sensitive
• Peso molecular: 370.400 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 370.142 Da
• Monoisotopic Mass: 370.142 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 706.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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