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(R)-(+)-6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid , CAS No.53101-49-8
Basic Description
Synonyms
(R)-(+)-3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-carboxylic acid | GLEVLJDDWXEYCO-CQSZACIVSA-N | (2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid | (+)-6-Hydroxy-2,5,7,8-tetramethyl-chroman-2-carboxylic acid | SS
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzopyrans
Subclass
1-benzopyrans
Intermediate Tree Nodes
Not available
Direct Parent
1-benzopyrans
Alternative Parents
Phenols Alkyl aryl ethers Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
1-benzopyran - Phenol - Alkyl aryl ether - Benzenoid - Oxacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
INCHI
InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)/t14-/m1/s1
InChIKey
GLEVLJDDWXEYCO-CQSZACIVSA-N
Smiles
CC1=C(C2=C(CCC(O2)(C)C(=O)O)C(=C1O)C)C
Isomeric SMILES
CC1=C(C2=C(CC[C@](O2)(C)C(=O)O)C(=C1O)C)C
Molecular Weight
250.3
Reaxy-Rn
5052542
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5052542&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
162° C (dec.)
Molecular Weight
250.290 g/mol
XLogP3
2.800
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
250.121 Da
Monoisotopic Mass
250.121 Da
Topological Polar Surface Area
66.800 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
343.000
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
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