Dupracine - CAS 12772-83-7

Catalog:	BB066410
Product Name:	Dupracine
CAS:	12772-83-7
Synonyms:	(2E)-3-(3,4-Dihydro-2,2-dimethyl-2H-1-benzopyran-6-yl)-2-propenoic Acid; Drupacin

Technical Data

IUPAC Name:	(E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoic acid
Description:	Dupracine, is a new component of Psoralea drupaceae. It can be used in the synthesis of a series of 2,2-Dimethylchroman-6-ylalkanoic Acids, possessing potential antisickling properties. It is also shown to have growth-inhibitory activities toward Tenebrio molitor.
Molecular Weight:	232.28
Molecular Formula:	C14H16O3
Canonical SMILES:	CC1(CCC2=C(O1)C=CC(=C2)C=CC(=O)O)C
InChI:	InChI=1S/C14H16O3/c1-14(2)8-7-11-9-10(4-6-13(15)16)3-5-12(11)17-14/h3-6,9H,7-8H2,1-2H3,(H,15,16)/b6-4+
InChI Key:	CRUHYIAGEXBWKH-GQCTYLIASA-N
References:	Golovina, L. A., et al. Khimiya Prirodnykh Soedinenii, 6, 700 (1973); Fatope, M. O., et al. J. Med. Chem., 30, 1973 (1987); Carrizo, R. F., et al. J. Natur. Prodc., 61, 1209 (1998).

Complexity:	319
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	232.109944368
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	232.109944368
Rotatable Bond Count:	2
Topological Polar Surface Area:	46.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9