Vermistatin , CAS No.72669-21-7

CAS: 72669-21-7 Cat. No.: V1242233 PubChem CID: 5467588

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이름과 식별자

• 정식 스마일: CC=CC1=CC(=O)C(=CO1)C2C3=C(C=C(C=C3OC)OC)C(=O)O2
• IUPAC Name: (3R)-4,6-dimethoxy-3-[4-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]-3H-2-benzofuran-1-one
• InChIKey: YORFGPDHNOBVBM-BDUNBXCCSA-N
• INCHI: 1S/C18H16O6/c1-4-5-10-7-14(19)13(9-23-10)17-16-12(18(20)24-17)6-11(21-2)8-15(16)22-3/h4-9,17H,1-3H3/b5-4+/t17-/m0/s1
• 이성체 SMILES: C/C=C/C1=CC(=O)C(=CO1)[C@H]2C3=C(C=C(C=C3OC)OC)C(=O)O2
• 대체 CAS: 131602-06-7,72669-21-7
• PubChem CID: 5467588
• NSC 번호: 656107
• MeSH 용어: 5-(4,6-dimethoxyphthalidyl)-2-propenyl-4H-pyran-4-one;vermistatin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Lactones Cyclic ketones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isobenzofuranone - Benzofuranone - Phthalide - Isocoumaran - Anisole - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Carboxylic acid ester - Cyclic ketone - Oxacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• 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: 328.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 328.095 Da
• Monoisotopic Mass: 328.095 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 617.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

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