1,11b-Dihydro-11b-hydroxymedicarpin , CAS No.210537-04-5

CAS: 210537-04-5 Cat. No.: B1261858 PubChem CID: 44437741

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: COC1=CC2=C(C=C1)C3COC4=CC(=O)CCC4(C3O2)O
• IUPAC Name: (6aR,11aR,11bS)-11b-hydroxy-9-methoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one
• InChIKey: XIJBDLYFYFZZDS-APHBMKBZSA-N
• INCHI: 1S/C16H16O5/c1-19-10-2-3-11-12-8-20-14-6-9(17)4-5-16(14,18)15(12)21-13(11)7-10/h2-3,6-7,12,15,18H,4-5,8H2,1H3/t12-,15+,16+/m0/s1
• Isómeros SMILES: COC1=CC2=C(C=C1)[C@@H]3COC4=CC(=O)CC[C@@]4([C@@H]3O2)O
• PubChem CID: 44437741

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Coumarans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Coumarans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarans
• Alternative Parents: Anisoles Cyclohexenones Alkyl aryl ethers Oxanes Vinylogous esters Tertiary alcohols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaran - Anisole - Phenol ether - Alkyl aryl ether - Cyclohexenone - Oxane - Benzenoid - Vinylogous ester - Tertiary alcohol - Ketone - Cyclic ketone - Ether - Oxacycle - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as coumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.
• 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: 288.290 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 288.1 Da
• Monoisotopic Mass: 288.1 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 487.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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