(-)-Sativan - ≥98% , CAS No.41743-86-6

CAS: 41743-86-6 Cat. No.: S983898 PubChem CID: 170570

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Type d'action

MODULATOR

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)OC
• IUPAC Name: (3R)-3-(2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
• InChIKey: TUXCLJQCYVCGDW-LBPRGKRZSA-N
• INCHI: 1S/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-/m0/s1
• Isomères SMILES: COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC
• CAS alternatif: 41743-86-6
• PubChem CID: 170570

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Isoflavonoids
      • Subclass O-methylated isoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Isoflavonoids
• Subclass: O-methylated isoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 4'-O-methylated isoflavonoids
• Alternative Parents: 2'-O-methylated isoflavonoids Isoflavanols Hydroxyisoflavonoids Dimethoxybenzenes 1-benzopyrans Phenoxy compounds Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2p-methoxyisoflavonoid-skeleton - 4p-methoxyisoflavonoid - Hydroxyisoflavonoid - Isoflavanol - Isoflavan - Chromane - Benzopyran - M-dimethoxybenzene - Dimethoxybenzene - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Oxacycle - Ether - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.
• External Descriptors: Isoflavans

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

Propriétés chimiques et physiques

• Poids moléculaire: 286.320 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 286.121 Da
• Monoisotopic Mass: 286.121 Da
• Topological Polar Surface Area: 47.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 335.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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