D-Pinitol - analytical standard , CAS No.10284-63-6

CAS: 10284-63-6 Cat. No.: P115747 分子式: C₇H₁₄O₆ 分子量: 194.18

GRADE & PURITY Analytical standard

Synonyms

(1R,2S,3S,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol | D-Pinitol, analytical standard | NDI 18 | Cathartomannitol | B326207B-40FC-4D9A-B39B-15AE90545A34 | MFCD00041862 | N55OCE7X7M | NSC 128700 | BCP9000576 | Disodium 3-hydroxy-4-[(2,4,5-trimethylphe

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

(1R,2S,3S,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol | D-Pinitol, analytical standard | NDI 18 | Cathartomannitol | B326207B-40FC-4D9A-B39B-15AE90545A34 | MFCD00041862 | N55OCE7X7M | NSC 128700 | BCP9000576 | Disodium 3-hydroxy-4-[(2,4,5-trimethylphe

仕様と純度

analytical standard

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

アクションタイプ

INHIBITOR

名前と識別子

パブケム・シド

528764027

カノニカル・スマイル

COC1C(C(C(C(C1O)O)O)O)O

IUPAC Name

(1S,2S,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol

InChIKey

DSCFFEYYQKSRSV-FEPQRWDDSA-N

INCHI

1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1

異性体SMILES

COC1[C@@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O

分子量

194.18

Reaxy-Rn

2326506

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2326506&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Secondary alcohols
          • Level6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Secondary alcohols
• Direct Parent: Cyclohexanols
• Alternative Parents: Cyclitols and derivatives Polyols Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexanol - Cyclitol or derivatives - Cyclic alcohol - Polyol - Ether - Dialkyl ether - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane 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

化学的性質と物理的性質

• 比旋光度［α］: 64° (C=1,H2O)
• 融点（°C）: 178-185℃
• 分子量: 194.180 g/mol
• XLogP3: -3.200
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 194.079 Da
• Monoisotopic Mass: 194.079 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 158.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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