(2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone (CHEBI:48415)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:48415 - (2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone

Default Structure

Take structure to advanced search

ChEBI ID	CHEBI:48415
ChEBI Name	(2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone
Stars
ASCII Name	(2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone
Definition	An alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and perfluoro-2-hydroxypropan-2-yl groups, respectively.
Last Modified	14 July 2011
Submitter	hcourrier
Downloads	Molfile

Formula	C18H26F6O3
Net Charge	0
Average Mass	404.391
Monoisotopic Mass	404.17861
SMILES	CO[C@@H]1C(=O)CC[C@H](C(O)(C(F)(F)F)C(F)(F)F)[C@H]1/C(C)=C/CCC(C)C
InChI	InChI=1S/C18H26F6O3/c1-10(2)6-5-7-11(3)14-12(8-9-13(25)15(14)27-4)16(26,17(19,20)21)18(22,23)24/h7,10,12,14-15,26H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1
InChIKey	IEAITYAVTPYWHR-HRYNPVEISA-N

Roles Classification

angiogenesis inhibitor An agent and endogenous substances that antagonize or inhibit the development of new blood vessels.

ChEBI Ontology

Outgoing Relation(s)
	(2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone (CHEBI:48415) has functional parent fumagalone (CHEBI:48530)
	(2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone (CHEBI:48415) has role angiogenesis inhibitor (CHEBI:48422)
	(2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone (CHEBI:48415) is a alicyclic ketone (CHEBI:36132)
	(2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone (CHEBI:48415) is a organofluorine compound (CHEBI:37143)

IUPAC Name
(2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone

Synonym	Source
2(S)-3(S)-4(S)-3-(1,5-Dimethyl-hex-1-enyl)-2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1- trifluoromethyl-ethyl)-cyclohexanone	Patent

Manual Xrefs	Databases
FR2872511	Patent

Registry Numbers	Sources
Reaxys:12948617	Reaxys