β-acetoxy isovaleryl alkannin - ≥98% , CAS No.69091-17-4

CAS: 69091-17-4 Cat. No.: A664679 Formula: C₂₃H₂₆O₈ Peso molecolare: 430.4 PubChem CID: 155245

GRADE & PURITY ≥98%

Synonyms

Acetoxyisovalerylalkannin | Beta-Acetoxyisovalerylshikonin

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

β-acetoxy isovaleryl alkannin is a naphthoquinone derivative isolated from Arnebia euchroma

Specifications

Sinonimi

Acetoxyisovalerylalkannin | Beta-Acetoxyisovalerylshikonin

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Protected from light,Store at -20°C

Spedito in

Ice chest + Ice pads

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Purezza

≥98%

Nomi e identificatori

Pubchem Sid

528768837

Sorrisi canonici

CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)OC(=O)C)C

IUPAC Name

[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-acetyloxy-3-methylbutanoate

InChIKey

BQSAGDWOHVQNFB-SFHVURJKSA-N

INCHI

1S/C23H26O8/c1-12(2)6-9-18(30-19(28)11-23(4,5)31-13(3)24)14-10-17(27)20-15(25)7-8-16(26)21(20)22(14)29/h6-8,10,18,25-26H,9,11H2,1-5H3/t18-/m0/s1

Isomeri SMILES

CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)OC(=O)C)C

PubChem CID

155245

Peso molecolare

430.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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 Dicarboxylic acids and derivatives Vinylogous acids Carboxylic acid esters 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 - Dicarboxylic acid or derivatives - Fatty acyl - Vinylogous acid - Ketone - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Aromatic homopolycyclic compound
• Descrizione: 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: 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

Proprietà chimiche e fisiche

• Sensibilità: Light sensitive
• Peso molecolare: 430.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 430.163 Da
• Monoisotopic Mass: 430.163 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 802.000
• 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