Agarotetrol - ≥98% , CAS No.69809-22-9

CAS: 69809-22-9 Cat. No.: A412874 분자식: C₁₇H₁₈O₆ 분자량: 318.32

GRADE & PURITY ≥98%

Synonyms

4H-​1-​Benzopyran-​4-​one,5,​6,​7,​8-​tetrahydro-​5,​6,​7,​8-​tetrahydroxy-​2-​(2-​phenylethyl)​-​,(5S,​6R,​7R,​8S)​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

Agarotetrol is a chromone derivative found in high concentrations in the water-extract fraction of agarwood. Agarotetrol contributes to the fragrance of agarwood through the generation of LACs upon heating.

Specifications

동의어

4H-​1-​Benzopyran-​4-​one,5,​6,​7,​8-​tetrahydro-​5,​6,​7,​8-​tetrahydroxy-​2-​(2-​phenylethyl)​-​,(5S,​6R,​7R,​8S)​-

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

Agarotetrol is a chromone derivative found in high concentrations in the water-extract fraction of agarwood. Agarotetrol contributes to the fragrance of agarwood through the generation of LACs upon heating.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

• Pubchem Sid: 488198487
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198487
• 정식 스마일: C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)O
• IUPAC Name: (5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
• InChIKey: CWMIROLCTHMEEO-JJXSEGSLSA-N
• INCHI: 1S/C17H18O6/c18-11-8-10(7-6-9-4-2-1-3-5-9)23-17-12(11)13(19)14(20)15(21)16(17)22/h1-5,8,13-16,19-22H,6-7H2/t13-,14+,15+,16-/m0/s1
• 이성체 SMILES: C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@H]([C@@H]([C@@H]([C@H]3O)O)O)O
• 분자량: 318.32
• Reaxy-Rn: 30830752
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30830752&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyrans
      • Subclass Pyranones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyrans
• Subclass: Pyranones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranones and derivatives
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Secondary alcohols 1,2-diols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyranone - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Secondary alcohol - 1,2-diol - Oxacycle - Polyol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone.
• 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

• 용해성: Solubility (25°C) In vitro DMSO: 64 mg/mL (201.05 mM)
• 감도: Light sensitive
• 분자량: 318.320 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 318.11 Da
• Monoisotopic Mass: 318.11 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 531.000
• 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