Neocyclomorusin , CAS No.62596-35-4

CAS: 62596-35-4 Cat. No.: N994579 PubChem CID: 5481973

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)O)O)C
• IUPAC Name: 11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7,7-dimethyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one
• InChIKey: BKIVBOLDWRIFMA-UHFFFAOYSA-N
• INCHI: 1S/C25H24O7/c1-24(2)8-7-14-18(32-24)11-16(27)20-21(28)15-10-19(25(3,4)29)30-17-9-12(26)5-6-13(17)22(15)31-23(14)20/h5-9,11,19,26-27,29H,10H2,1-4H3
• Isómeros SMILES: CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)O)O)C
• CAS alternativo: 62596-35-4
• PubChem CID: 5481973
• Términos de entrada MeSH: neocyclomorusin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranochromenes
• Alternative Parents: 2,2-dimethyl-1-benzopyrans Chromones Benzoxepines Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Tertiary alcohols Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyranochromene - 2,2-dimethyl-1-benzopyran - Benzoxepine - Chromone - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Tertiary alcohol - Vinylogous acid - Ether - Oxacycle - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety.
• 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

Propiedades químicas y físicas

• Peso molecular: 436.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 436.152 Da
• Monoisotopic Mass: 436.152 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 843.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1