methyl (E)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-enoate

C16H18F3NO6 — CID 171557131

IUPACmethyl (E)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1Oc1cccc(C(F)(F)F)n1
InChIInChI=1S/C16H18F3NO6/c1-8-13(22)14(23)15(9(25-8)6-7-12(21)24-2)26-11-5-3-4-10(20-11)16(17,18)19/h3-9,13-15,22-23H,1-2H3/b7-6+/t8-,9-,13+,14+,15+/m1/s1
InChIKeyGJHIRSVCKYXSNE-RKFXGXHUSA-N
MW377.32 g/mol
LogP1.09
Rot. Bonds4

About methyl (E)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-enoate

methyl (E)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-enoate (PubChem CID 171557131) has the molecular formula C16H18F3NO6 and a molecular weight of 377.32 g/mol. Its IUPAC name is methyl (E)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-enoate
PubChem CID171557131
Molecular FormulaC16H18F3NO6
Molecular Weight377.32 g/mol
Exact Mass377.11
IUPAC Namemethyl (E)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1Oc1cccc(C(F)(F)F)n1
InChIInChI=1S/C16H18F3NO6/c1-8-13(22)14(23)15(9(25-8)6-7-12(21)24-2)26-11-5-3-4-10(20-11)16(17,18)19/h3-9,13-15,22-23H,1-2H3/b7-6+/t8-,9-,13+,14+,15+/m1/s1
InChIKeyGJHIRSVCKYXSNE-RKFXGXHUSA-N
XLogP1.09
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-enoate with MolForge

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Related Compounds

(R)-6-((6-(trifluoromethyl)pyridin-2-yl)oxy)hexane-1,4-diyl diacetate
CID 168011254
2-((6-(Trifluoromethyl)pyridin-2-yl)oxy)ethan-1-ol
CID 84596667
8-[[6-(Trifluoromethyl)-2-pyridinyl]oxy]octan-1-ol
CID 18946528
2-(6-Trifluoromethyl-2-pyridinyloxy)butyric acid
CID 20069405
Methyl 3-methoxy-2-[[6-(trifluoromethyl)pyridin-2-yl]oxymethyl]prop-2-enoate
CID 54558552
methyl (E)-6-[3-iodo-6-(trifluoromethyl)pyridin-2-yl]oxyhex-2-enoate
CID 58255912
tert-butyl (E)-5-[3-iodo-6-(trifluoromethyl)pyridin-2-yl]oxypent-2-enoate
CID 58256032
tert-butyl (E)-5-[3-methyl-6-(trifluoromethyl)pyridin-2-yl]oxypent-2-enoate
CID 59845770
methyl (E)-6-[3-methyl-6-(trifluoromethyl)pyridin-2-yl]oxyhex-2-enoate
CID 59845804
Tert-butyl 5-[3-iodo-6-(trifluoromethyl)pyridin-2-yl]oxypent-2-enoate
CID 67038974
(E)-5-[[3-iodo-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoic acid
CID 67039387
5-{[3-Iodo-6-(trifluoromethyl)pyridin-2-YL]oxy}pent-2-enoic acid
CID 67039388

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-enoate (CID 171557131) is methyl (E)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-enoate is COC(=O)/C=C/[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1Oc1cccc(C(F)(F)F)n1.
What is the InChIKey of methyl (E)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-enoate?
The InChIKey is GJHIRSVCKYXSNE-RKFXGXHUSA-N. The full InChI is InChI=1S/C16H18F3NO6/c1-8-13(22)14(23)15(9(25-8)6-7-12(21)24-2)26-11-5-3-4-10(20-11)16(17,18)19/h3-9,13-15,22-23H,1-2H3/b7-6+/t8-,9-,13+,14+,15+/m1/s1.
What are the key properties of methyl (E)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-enoate?
methyl (E)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-enoate has a molecular weight of 377.32 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-enoate is sourced from PubChem (CID 171557131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).