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4,4′-(1,3-Adamantanediyl)diphenol - 98%, high purity , CAS No.37677-93-3
Basic Description
Synonyms
DNLWYVQYADCTEU-UHFFFAOYSA-N | AKOS037643208 | AS-10677 | SCHEMBL649556 | AKOS024360128 | 1,3-bis(4-hydroxyphenyl)adamantane | 1,3-bis(4-hydroxy-phenyl)-adamantane | 1,3-bis(4-hydroxyphenyl)-adamantane | AMY18599 | MFCD00168154 | 4,4'-(1,3-Adamantanediyl)d
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Diarylheptanoids
Subclass
Linear diarylheptanoids
Intermediate Tree Nodes
Not available
Direct Parent
Linear diarylheptanoids
Alternative Parents
Cyclohexylphenols 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
Linear 1,7-diphenylheptane skeleton - Cyclohexylphenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
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.
Names and Identifiers
IUPAC Name
4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol
INCHI
InChI=1S/C22H24O2/c23-19-5-1-17(2-6-19)21-10-15-9-16(11-21)13-22(12-15,14-21)18-3-7-20(24)8-4-18/h1-8,15-16,23-24H,9-14H2
InChIKey
DNLWYVQYADCTEU-UHFFFAOYSA-N
Smiles
C1C2CC3(CC1CC(C2)(C3)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O
Isomeric SMILES
C1C2CC3(CC1CC(C2)(C3)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O
Molecular Weight
320.43
Reaxy-Rn
2008564
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2008564&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
320.400 g/mol
XLogP3
6.100
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
320.178 Da
Monoisotopic Mass
320.178 Da
Topological Polar Surface Area
40.500 Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
416.000
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
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