2,2,2-trifluoroethyl (Z)-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 102575208

IUPAC2,2,2-trifluoroethyl (Z)-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-WFOBSRNNSA-N
MW598.40 g/mol
LogP1.61
Rot. Bonds11

About 2,2,2-trifluoroethyl (Z)-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 (Z)-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 102575208) has the molecular formula C21H24F6O13 and a molecular weight of 598.40 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (Z)-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 (Z)-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 CID102575208
Molecular FormulaC21H24F6O13
Molecular Weight598.40 g/mol
Exact Mass598.11
IUPAC Name2,2,2-trifluoroethyl (Z)-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-WFOBSRNNSA-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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Related Compounds

[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] acetate
CID 134878328
2-(2',3',4',6'-tetra-O-acetyl-beta-d-glucopyranosyloxy)-ethyl acrylate
CID 69099902
[6-Methoxy-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexyl] 2-methylprop-2-enoate
CID 87924974
[3,4-Diacetyloxy-5,6-bis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate
CID 88542500
[3,4,5,6-Tetrakis[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2-methylprop-2-enoate
CID 88542820
(2-O-acryloyl)2-hydroxyethyl 2,3,4,6-tetra-O-acetyl beta-D-galactopyranoside
CID 3247064
[3,4,5-triacetyloxy-6-[(E)-3-ethenoxyprop-1-enoxy]oxan-2-yl]methyl acetate
CID 14778180
(3,4,5-Triacetyloxy-6-buta-2,3-dienoxyoxan-2-yl)methyl acetate
CID 134841413
(AcO)4-alpha-Gal-(E)-vinylogous carbonate
CID 162624781
ethyl (E)-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
CID 164675778
[(2S,3S,4S,6R)-2-methyl-6-[4-[(2R,4S,5S,6S)-6-methyl-5-prop-2-enoxy-4-(2,2,2-trifluoroacetyl)oxyoxan-2-yl]oxybutoxy]-3-prop-2-enoxyoxan-4-yl] 2,2,2-trifluoroacetate
CID 11342582
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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (Z)-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 (Z)-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 102575208) is 2,2,2-trifluoroethyl (Z)-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 (Z)-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 (Z)-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 (Z)-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-WFOBSRNNSA-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 (Z)-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 (Z)-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 (Z)-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 102575208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).