Geraldol , CAS No.21511-25-1

CAS: 21511-25-1 Cat. No.: G1069167 Formula: C₁₆H₁₂O₆ Molecular Weight: 300.26 EC Number: 244-414-1 PubChem CID: 5482101

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O
• IUPAC Name: 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
• InChIKey: WRFQRUBJBPLPAM-UHFFFAOYSA-N
• INCHI: 1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3
• Isomeric SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O
• PubChem CID: 5482101
• Molecular Weight: 300.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavonols
• Alternative Parents: 3'-O-methylated flavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 7-hydroxyflavonoids Chromones Methoxyphenols Phenoxy compounds Methoxybenzenes Anisoles Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3p-methoxyflavonoid-skeleton - 3-hydroxyflavone - 3-hydroxyflavonoid - 4'-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Chromone - Benzopyran - Methoxyphenol - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Organoheterocyclic compound - Oxacycle - Ether - Organic oxide - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavonols. These are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.
• External Descriptors: Flavones and Flavonols

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: 300.260 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 300.063 Da
• Monoisotopic Mass: 300.063 Da
• Topological Polar Surface Area: 96.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 473.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

Frequently Asked Questions

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 21511-25-1, the molecular formula is C16H12O6, and the molecular weight is 300.26 g/mol. InChIKey WRFQRUBJBPLPAM-UHFFFAOYSA-N.

How should this product be stored?

Store at room temperature.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.