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Altenuene - ≥98%, high purity , CAS No.29752-43-0
Basic Description
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzopyrans
Subclass
2-benzopyrans
Intermediate Tree Nodes
Not available
Direct Parent
2-benzopyrans
Alternative Parents
Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Secondary alcohols Lactones Carboxylic acid esters 1,2-diols Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
2-benzopyran - Anisole - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Vinylogous acid - 1,2-diol - Carboxylic acid ester - Secondary alcohol - Lactone - Carboxylic acid derivative - Oxacycle - Ether - Polyol - Monocarboxylic acid or derivatives - Organic oxygen compound - Alcohol - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 2-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 2-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.
Names and Identifiers
IUPAC Name
(2S,3S,4aS)-2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
INCHI
InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15-/m0/s1
InChIKey
MMHTXEATDNFMMY-WBIUFABUSA-N
Smiles
CC12CC(C(C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O
Isomeric SMILES
C[C@]12C[C@@H]([C@H](C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O
Alternate CAS
29752-43-0
PubChem CID
34687
MeSH Entry Terms
altenuene
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
292.280 g/mol
XLogP3
0.700
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
1
Exact Mass
292.095 Da
Monoisotopic Mass
292.095 Da
Topological Polar Surface Area
96.200 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
475.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
3
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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