ST50405664 , CAS No.57690-62-7

CAS: 57690-62-7 Cat. No.: S1296020 분자식: C₁₁H₁₄O₇ 분자량: 258.22 PubChem CID: 2734748

Storage

Room temperature

Shipped In

Normal

Specifications

보관 조건

Room temperature

배송

Normal

이름과 식별자

• 정식 스마일: CC(=O)OC1C=COC(C1OC(=O)C)C(=O)OC
• IUPAC Name: methyl (2S,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate
• InChIKey: QYYMNOQXLQYOFN-UTLUCORTSA-N
• INCHI: 1S/C11H14O7/c1-6(12)17-8-4-5-16-10(11(14)15-3)9(8)18-7(2)13/h4-5,8-10H,1-3H3/t8-,9+,10+/m1/s1
• 이성체 SMILES: CC(=O)O[C@@H]1C=CO[C@@H]([C@H]1OC(=O)C)C(=O)OC
• PubChem CID: 2734748
• 분자량: 258.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Pyrans Methyl esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Pyran - Methyl ester - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl 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

화학 및 물리적 특성

• 분자량: 258.220 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 258.074 Da
• Monoisotopic Mass: 258.074 Da
• Topological Polar Surface Area: 88.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 374.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

자주 묻는 질문

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 57690-62-7, the molecular formula is C11H14O7, and the molecular weight is 258.22 g/mol. InChIKey QYYMNOQXLQYOFN-UTLUCORTSA-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.