Enterolactone - ≥95% , CAS No.185254-87-9

CAS: 185254-87-9 Cat. No.: E1297145 분자식: C₁₈H₁₈O₄ 분자량: 298.3

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

배송

Normal

순수함

≥95%

이름과 식별자

• 정식 스마일: C1[C@H]([C@@H](C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O
• IUPAC Name: (3S,4S)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one
• InChIKey: HVDGDHBAMCBBLR-PBHICJAKSA-N
• INCHI: 1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m1/s1
• 분자량: 298.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • 분류 Furanoid lignans
      • Subclass Tetrahydrofuran lignans
        • Level5 9,9'-epoxylignans
          • Level6 Dibenzylbutyrolactone lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• 분류: Furanoid lignans
• Subclass: Tetrahydrofuran lignans
• Intermediate Tree Nodes: 9,9'-epoxylignans
• Direct Parent: Dibenzylbutyrolactone lignans
• Alternative Parents: Lignan lactones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Gamma butyrolactones Benzene and substituted derivatives Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dibenzylbutyrolactone - Lignan lactone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Gamma butyrolactone - Benzenoid - Tetrahydrofuran - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety.
• External Descriptors: lignan

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: 298.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 298.121 Da
• Monoisotopic Mass: 298.121 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 383.000
• 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