(+)-Dinol - ≥97% , CAS No.137365-16-3

CAS: 137365-16-3 Cat. No.: D1303379 分子式: C₄₇H₃₈O₄ 分子量: 666.8 PubChem CID: 10771540

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

• カノニカル・スマイル: 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
• 異性体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ドイツ: 3
• PubChem CID: 10771540
• 分子量: 666.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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

よくある質問

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 137365-16-3, the molecular formula is C47H38O4, and the molecular weight is 666.8 g/mol. InChIKey QWADMRIAKWGVBF-CXNSMIOJSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.