Dihydroxybergamottin - ≥95% , CAS No.264234-05-1

CAS: 264234-05-1 Cat. No.: D1326457 PubChem CID: 12082365

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)CCC(C(C)(C)O)O
• IUPAC Name: 4-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one
• InChIKey: IXZUPBUEKFXTSD-INMULRNOSA-N
• INCHI: 1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8+/t18-/m1/s1
• Isomeric SMILES: C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CC[C@H](C(C)(C)O)O
• Alternate CAS: 264234-05-1
• PubChem CID: 12082365
• MeSH Entry Terms: 6',7'-dihydroxybergamottin;6,7-DHB

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Furanocoumarins
        • Level5 Linear furanocoumarins
          • Level6 Psoralens

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Furanocoumarins
• Intermediate Tree Nodes: Linear furanocoumarins
• Direct Parent: Psoralens
• Alternative Parents: 1-benzopyrans Fatty alcohols Benzofurans Pyranones and derivatives Alkyl aryl ethers Benzenoids Tertiary alcohols Heteroaromatic compounds Furans Secondary alcohols Lactones 1,2-diols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Psoralen - Benzopyran - 1-benzopyran - Benzofuran - Fatty alcohol - Alkyl aryl ether - Pyranone - Fatty acyl - Benzenoid - Pyran - Heteroaromatic compound - Tertiary alcohol - Furan - 1,2-diol - Secondary alcohol - Lactone - Oxacycle - Ether - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.
• External Descriptors: furanocoumarin

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

Chemical and Physical Properties

• Molecular Weight: 372.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 372.157 Da
• Monoisotopic Mass: 372.157 Da
• Topological Polar Surface Area: 89.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 595.000
• 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