(2R,3R)-1,4-Dioxaspiro[4.5]decane-2,3-diylbis(diphenylmethanol) - ≥95% , CAS No.114026-76-5

CAS: 114026-76-5 Cat. No.: R281721 Molecular Weight: 506.6 PubChem CID: 570540

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504759300
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759300
• Canonical Smiles: C1CCC2(CC1)OC(C(O2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C(C5=CC=CC=C5)(C6=CC=CC=C6)O
• IUPAC Name: [3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol
• InChIKey: BFEYEENPZZLVAX-UHFFFAOYSA-N
• INCHI: 1S/C34H34O4/c35-33(26-16-6-1-7-17-26,27-18-8-2-9-19-27)30-31(38-32(37-30)24-14-5-15-25-32)34(36,28-20-10-3-11-21-28)29-22-12-4-13-23-29/h1-4,6-13,16-23,30-31,35-36H,5,14-15,24-25H2
• Isomeric SMILES: C1CCC2(CC1)OC(C(O2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C(C5=CC=CC=C5)(C6=CC=CC=C6)O
• PubChem CID: 570540
• Molecular Weight: 506.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Ketals Tertiary alcohols 1,3-dioxolanes Oxacyclic compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - Ketal - Tertiary alcohol - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

• Melt Point(°C): 81-83°C
• Molecular Weight: 506.600 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 506.246 Da
• Monoisotopic Mass: 506.246 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 644.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1