(+)-Dinol - ≥97% , CAS No.137365-16-3

CAS: 137365-16-3 Cat. No.: D1303379 Peso molecular: 666.8 PubChem CID: 10771540

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1(OC(C(O1)C(C2=CC3=CC=CC=C3C=C2)(C4=CC5=CC=CC=C5C=C4)O)C(C6=CC7=CC=CC=C7C=C6)(C8=CC9=CC=CC=C9C=C8)O)C
• IUPAC Name: [(4S,5S)-5-[hydroxy(dinaphthalen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-2-ylmethanol
• InChIKey: QWADMRIAKWGVBF-CXNSMIOJSA-N
• INCHI: 1S/C47H38O4/c1-45(2)50-43(46(48,39-23-19-31-11-3-7-15-35(31)27-39)40-24-20-32-12-4-8-16-36(32)28-40)44(51-45)47(49,41-25-21-33-13-5-9-17-37(33)29-41)42-26-22-34-14-6-10-18-38(34)30-42/h3-30,43-44,48-49H,1-2H3/t43-,44-/m0/s1
• Isómeros SMILES: CC1(O[C@@H]([C@H](O1)C(C2=CC3=CC=CC=C3C=C2)(C4=CC5=CC=CC=C5C=C4)O)C(C6=CC7=CC=CC=C7C=C6)(C8=CC9=CC=CC=C9C=C8)O)C
• WGK Alemania: 3
• PubChem CID: 10771540
• Peso molecular: 666.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Ketals Tertiary alcohols 1,3-dioxolanes Oxacyclic compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Ketal - Tertiary alcohol - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

Propiedades químicas y físicas

• Peso molecular: 666.800 g/mol
• XLogP3: 10.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 666.277 Da
• Monoisotopic Mass: 666.277 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1020.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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