GRADE & PURITY ≥98%

Synonyms

3-Oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-3',6'-diyldibutyrate | Butanoic acid, 1,1'-(3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3',6'-diyl) ester | D96072 | UNII-ONT4U528WD | 3-Oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-3',6'-diyl dibutyrate | Buta

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Specifications

Synonyms

3-Oxo-3H-spiro[isobenzofuran-1, 9'-xanthene]-3', 6'-diyldibutyrate | Butanoic acid, 1, 1'-(3-oxospiro(isobenzofuran-1(3H), 9'-(9H)xanthene)-3', 6'-diyl) ester | D96072 | UNII-ONT4U528WD | 3-Oxo-3H-spiro[isobenzofuran-1, 9'-xanthene]-3', 6'-diyl dibutyrate | Buta

Specifications & Purity

≥98%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488185998
• Canonical Smiles: CCCC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)CCC)C5=CC=CC=C5C(=O)O3
• IUPAC Name: (6'-butanoyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) butanoate
• InChIKey: CGMHIZMGYHYHML-UHFFFAOYSA-N
• INCHI: 1S/C28H24O7/c1-3-7-25(29)32-17-11-13-21-23(15-17)34-24-16-18(33-26(30)8-4-2)12-14-22(24)28(21)20-10-6-5-9-19(20)27(31)35-28/h5-6,9-16H,3-4,7-8H2,1-2H3
• Isomeric SMILES: CCCC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)CCC)C5=CC=CC=C5C(=O)O3
• Molecular Weight: 472.49
• Reaxy-Rn: 1336148
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1336148&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Diarylethers Phthalides Benzofuranones Tricarboxylic acids and derivatives Isobenzofurans Fatty acid esters Benzenoids Lactones Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Diaryl ether - Benzofuranone - Phthalide - Isobenzofuranone - Isocoumaran - Tricarboxylic acid or derivatives - Isobenzofuran - Fatty acid ester - Benzenoid - Fatty acyl - Lactone - Carboxylic acid ester - Ether - Carboxylic acid derivative - Oxacycle - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in DMSO
• Molecular Weight: 472.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 472.152 Da
• Monoisotopic Mass: 472.152 Da
• Topological Polar Surface Area: 88.100 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 765.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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