2,2,2-trifluoroethyl (E)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trifluoroethoxy)prop-2-enoate

C21H24F6O13 — CID 102575209

IUPAC2,2,2-trifluoroethyl (E)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trifluoroethoxy)prop-2-enoate
SMILESCC(=O)OC[C@H]1O[C@H](O/C(=C/C(=O)OCC(F)(F)F)OCC(F)(F)F)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24F6O13/c1-9(28)33-6-13-16(36-10(2)29)17(37-11(3)30)18(38-12(4)31)19(39-13)40-15(35-8-21(25,26)27)5-14(32)34-7-20(22,23)24/h5,13,16-19H,6-8H2,1-4H3/b15-5+/t13-,16-,17+,18+,19-/m1/s1
InChIKeyBXCVCPLLLWKYGP-YOOAHWQISA-N
MW598.40 g/mol
LogP1.61
Rot. Bonds11

About 2,2,2-trifluoroethyl (E)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trifluoroethoxy)prop-2-enoate

2,2,2-trifluoroethyl (E)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trifluoroethoxy)prop-2-enoate (PubChem CID 102575209) has the molecular formula C21H24F6O13 and a molecular weight of 598.40 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (E)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trifluoroethoxy)prop-2-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (E)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trifluoroethoxy)prop-2-enoate
PubChem CID102575209
Molecular FormulaC21H24F6O13
Molecular Weight598.40 g/mol
Exact Mass598.11
IUPAC Name2,2,2-trifluoroethyl (E)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trifluoroethoxy)prop-2-enoate
SMILESCC(=O)OC[C@H]1O[C@H](O/C(=C/C(=O)OCC(F)(F)F)OCC(F)(F)F)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24F6O13/c1-9(28)33-6-13-16(36-10(2)29)17(37-11(3)30)18(38-12(4)31)19(39-13)40-15(35-8-21(25,26)27)5-14(32)34-7-20(22,23)24/h5,13,16-19H,6-8H2,1-4H3/b15-5+/t13-,16-,17+,18+,19-/m1/s1
InChIKeyBXCVCPLLLWKYGP-YOOAHWQISA-N
XLogP1.61
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.40
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (E)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trifluoroethoxy)prop-2-enoate?
The IUPAC name of 2,2,2-trifluoroethyl (E)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trifluoroethoxy)prop-2-enoate (CID 102575209) is 2,2,2-trifluoroethyl (E)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trifluoroethoxy)prop-2-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (E)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trifluoroethoxy)prop-2-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl (E)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trifluoroethoxy)prop-2-enoate is CC(=O)OC[C@H]1O[C@H](O/C(=C/C(=O)OCC(F)(F)F)OCC(F)(F)F)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 2,2,2-trifluoroethyl (E)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trifluoroethoxy)prop-2-enoate?
The InChIKey is BXCVCPLLLWKYGP-YOOAHWQISA-N. The full InChI is InChI=1S/C21H24F6O13/c1-9(28)33-6-13-16(36-10(2)29)17(37-11(3)30)18(38-12(4)31)19(39-13)40-15(35-8-21(25,26)27)5-14(32)34-7-20(22,23)24/h5,13,16-19H,6-8H2,1-4H3/b15-5+/t13-,16-,17+,18+,19-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl (E)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trifluoroethoxy)prop-2-enoate?
2,2,2-trifluoroethyl (E)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trifluoroethoxy)prop-2-enoate has a molecular weight of 598.40 g/mol, XLogP of 1.61, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (E)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trifluoroethoxy)prop-2-enoate is sourced from PubChem (CID 102575209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).