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ICI 185282

CAT: 0572-TRC-I163878-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I163878-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
106393-80-0
Synonyms
ICI 185282
Hazard Statement
No Data Available
Smiles
C(/C=C\CCCC(O)=O)[C@@H]1[C@@H](O[C@H]([C@@](F)(F)F)OC1)C2=C(O)C=CC=C2
Molecular Formula
C18H21F3O5
Molecular Weight
374.35
InChI
InChI=1/C18H21F3O5/c19-18(20,21)17-25-11-12(7-3-1-2-4-10-15(23)24)16(26-17)13-8-5-6-9-14(13)22/h1,3,5-6,8-9,12,16-17,22H,2,4,7,10-11H2,(H,23,24)/b3-1-/t12-,16+,17+/s2
Additionnal Information
IUPAC name: (Z)-7-((2R,4R,5S)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl)hept-5-enoic acid

Chemical Information

Ici 185282

7-[2-Trifluoromethyl-4-(2-hydroxyphenyl)-1,3-dioxan-cis-5-yl]-hept-5z-enoic acid is a medium-chain fatty acid.

CAS Number106393-80-0
PubChem CID5311390
IUPAC Name(Z)-7-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hept-5-enoic acid
Molecular FormulaC18H21F3O5
Molecular Weight374.4
XLogP3.5
Topological Polar Surface Area76
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count26
Formal Charge0
Complexity480
SMILES
C1[C@H]([C@H](O[C@H](O1)C(F)(F)F)C2=CC=CC=C2O)C/C=C\CCCC(=O)O
InChI
InChI=1S/C18H21F3O5/c19-18(20,21)17-25-11-12(7-3-1-2-4-10-15(23)24)16(26-17)13-8-5-6-9-14(13)22/h1,3,5-6,8-9,12,16-17,22H,2,4,7,10-11H2,(H,23,24)/b3-1-/t12-,16+,17+/m1/s1
InChIKey
ZWAVGFSZMACJHA-PMNBYGLBSA-N
Chemical Structure
2D Structure
2D structure of Ici 185282
CAS: 106393-80-0
CID: 5311390
Formula: C18H21F3O5
MW: 374.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight374.4
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass374.13410825
Monoisotopic Mass374.13410825
Topological Polar Surface Area76 Ų
Heavy Atom Count26
Formal Charge0
Complexity480
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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