Crenulatin - ≥99% , CAS No.63026-02-8

CAS: 63026-02-8 Cat. No.: C1321399 PubChem CID: 5316128

GRADE & PURITY ≥99%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥99%

보관 조건

Room temperature

배송

Normal

순수함

≥99%

이름과 식별자

• 정식 스마일: CC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)O
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methylbut-3-en-2-yloxy)oxane-3,4,5-triol
• InChIKey: ZEGGZNOPAPRAIG-SPFKKGSWSA-N
• INCHI: 1S/C11H20O6/c1-4-11(2,3)17-10-9(15)8(14)7(13)6(5-12)16-10/h4,6-10,12-15H,1,5H2,2-3H3/t6-,7-,8+,9-,10+/m1/s1
• 이성체 SMILES: CC(C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• PubChem CID: 5316128
• MeSH 용어: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methylbut-3-en-2-yloxy)oxane-3,4,5-triol;1-isopentenyl-3-O-beta-D-glucopyranoside;2-methyl-3-buten-2-ol beta-d-glucopyranoside;beta-D-glucopyranoside, 1,1-dimethyl-2-propen-1-yl;crenulatin glucoside;glucoside crenul

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 O-glycosyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: O-glycosyl compounds
• Alternative Parents: Oxanes Monosaccharides Secondary alcohols Polyols Oxacyclic compounds Acetals Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: O-glycosyl compound - Oxane - Monosaccharide - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Polyol - Acetal - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
• 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: 248.270 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 248.126 Da
• Monoisotopic Mass: 248.126 Da
• Topological Polar Surface Area: 99.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 267.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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