(2R,6S)-2-(iodomethyl)-6-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]oxane

C14H18F3IO2 — CID 134408111

IUPAC(2R,6S)-2-(iodomethyl)-6-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]oxane
SMILESC=C(/C=C\C(=C/C)OC(F)(F)F)[C@@H]1CCC[C@H](CI)O1
InChIInChI=1S/C14H18F3IO2/c1-3-11(20-14(15,16)17)8-7-10(2)13-6-4-5-12(9-18)19-13/h3,7-8,12-13H,2,4-6,9H2,1H3/b8-7-,11-3+/t12-,13+/m1/s1
InChIKeyVRECWWOMYRCSHG-ANYLKPTMSA-N
MW402.19 g/mol
LogP4.91
Rot. Bonds5

About (2R,6S)-2-(iodomethyl)-6-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]oxane

(2R,6S)-2-(iodomethyl)-6-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]oxane (PubChem CID 134408111) has the molecular formula C14H18F3IO2 and a molecular weight of 402.19 g/mol. Its IUPAC name is (2R,6S)-2-(iodomethyl)-6-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]oxane.

Molecular Properties

Compound Name(2R,6S)-2-(iodomethyl)-6-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]oxane
PubChem CID134408111
Molecular FormulaC14H18F3IO2
Molecular Weight402.19 g/mol
Exact Mass402.03
IUPAC Name(2R,6S)-2-(iodomethyl)-6-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]oxane
SMILESC=C(/C=C\C(=C/C)OC(F)(F)F)[C@@H]1CCC[C@H](CI)O1
InChIInChI=1S/C14H18F3IO2/c1-3-11(20-14(15,16)17)8-7-10(2)13-6-4-5-12(9-18)19-13/h3,7-8,12-13H,2,4-6,9H2,1H3/b8-7-,11-3+/t12-,13+/m1/s1
InChIKeyVRECWWOMYRCSHG-ANYLKPTMSA-N
XLogP4.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.19
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-(iodomethyl)-6-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]oxane?
The IUPAC name of (2R,6S)-2-(iodomethyl)-6-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]oxane (CID 134408111) is (2R,6S)-2-(iodomethyl)-6-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]oxane.
What is the SMILES notation for (2R,6S)-2-(iodomethyl)-6-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]oxane?
The canonical SMILES for (2R,6S)-2-(iodomethyl)-6-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]oxane is C=C(/C=C\C(=C/C)OC(F)(F)F)[C@@H]1CCC[C@H](CI)O1.
What is the InChIKey of (2R,6S)-2-(iodomethyl)-6-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]oxane?
The InChIKey is VRECWWOMYRCSHG-ANYLKPTMSA-N. The full InChI is InChI=1S/C14H18F3IO2/c1-3-11(20-14(15,16)17)8-7-10(2)13-6-4-5-12(9-18)19-13/h3,7-8,12-13H,2,4-6,9H2,1H3/b8-7-,11-3+/t12-,13+/m1/s1.
What are the key properties of (2R,6S)-2-(iodomethyl)-6-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]oxane?
(2R,6S)-2-(iodomethyl)-6-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]oxane has a molecular weight of 402.19 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-(iodomethyl)-6-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]oxane is sourced from PubChem (CID 134408111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).