[(2R,3R,4S,5R,6R)-6-[(E)-4-[6,6-dimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate

C28H23F15O13 — CID 6428173

IUPAC[(2R,3R,4S,5R,6R)-6-[(E)-4-[6,6-dimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCC(/C=C/C1(OC(=O)C(F)(F)F)C=CC(=O)CC1(C)C)O[C@@H]1O[C@H](COC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C28H23F15O13/c1-10(4-6-23(56-21(49)28(41,42)43)7-5-11(44)8-22(23,2)3)51-16-15(55-20(48)27(38,39)40)14(54-19(47)26(35,36)37)13(53-18(46)25(32,33)34)12(52-16)9-50-17(45)24(29,30)31/h4-7,10,12-16H,8-9H2,1-3H3/b6-4+/t10?,12-,13-,14+,15-,16-,23?/m1/s1
InChIKeyIRFPMKAVAOLFLX-XZCHPPQGSA-N
MW852.45 g/mol
LogP4.60
Rot. Bonds10

About [(2R,3R,4S,5R,6R)-6-[(E)-4-[6,6-dimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate

[(2R,3R,4S,5R,6R)-6-[(E)-4-[6,6-dimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 6428173) has the molecular formula C28H23F15O13 and a molecular weight of 852.45 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(E)-4-[6,6-dimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[(E)-4-[6,6-dimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
PubChem CID6428173
Molecular FormulaC28H23F15O13
Molecular Weight852.45 g/mol
Exact Mass852.09
IUPAC Name[(2R,3R,4S,5R,6R)-6-[(E)-4-[6,6-dimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCC(/C=C/C1(OC(=O)C(F)(F)F)C=CC(=O)CC1(C)C)O[C@@H]1O[C@H](COC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C28H23F15O13/c1-10(4-6-23(56-21(49)28(41,42)43)7-5-11(44)8-22(23,2)3)51-16-15(55-20(48)27(38,39)40)14(54-19(47)26(35,36)37)13(53-18(46)25(32,33)34)12(52-16)9-50-17(45)24(29,30)31/h4-7,10,12-16H,8-9H2,1-3H3/b6-4+/t10?,12-,13-,14+,15-,16-,23?/m1/s1
InChIKeyIRFPMKAVAOLFLX-XZCHPPQGSA-N
XLogP4.60
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-6-[(E)-4-[6,6-dimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[6-methoxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
CID 550492
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate
CID 101140431
[(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
CID 91750398
[3,4,5-tribenzoyloxy-6-[4-(2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl)but-3-en-2-yloxy]oxan-2-yl]methyl benzoate
CID 174160126
[3,4,5-triacetyloxy-6-[4-(4-acetyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yloxy]oxan-2-yl]methyl acetate
CID 162812797
[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(Z,3R,4R)-4-hydroxy-3-methylhex-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102091840
[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis[(2-amino-2-methylpropanoyl)oxy]oxan-2-yl]methyl 2-amino-2-methylpropanoate
CID 10677799
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 23757167
(4S)-4-hydroxy-3,5,5-trimethyl-4-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 174201193
[(2R,3R,4S,5R,6R)-6-[(1S)-1-[(2R,7aS)-4,4,7a-trimethyl-6-oxo-5,7-dihydro-2H-1-benzofuran-2-yl]ethoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 163072199
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-propan-2-yloxyoxan-2-yl]methyl acetate
CID 15613269
[3,4,5-triacetyloxy-6-[4-(2,2,6-trimethyl-4-oxocyclohexyl)butan-2-yloxy]oxan-2-yl]methyl acetate
CID 73113805

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[(E)-4-[6,6-dimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(E)-4-[6,6-dimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate (CID 6428173) is [(2R,3R,4S,5R,6R)-6-[(E)-4-[6,6-dimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[(E)-4-[6,6-dimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(E)-4-[6,6-dimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate is CC(/C=C/C1(OC(=O)C(F)(F)F)C=CC(=O)CC1(C)C)O[C@@H]1O[C@H](COC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@H]1OC(=O)C(F)(F)F.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[(E)-4-[6,6-dimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is IRFPMKAVAOLFLX-XZCHPPQGSA-N. The full InChI is InChI=1S/C28H23F15O13/c1-10(4-6-23(56-21(49)28(41,42)43)7-5-11(44)8-22(23,2)3)51-16-15(55-20(48)27(38,39)40)14(54-19(47)26(35,36)37)13(53-18(46)25(32,33)34)12(52-16)9-50-17(45)24(29,30)31/h4-7,10,12-16H,8-9H2,1-3H3/b6-4+/t10?,12-,13-,14+,15-,16-,23?/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[(E)-4-[6,6-dimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?
[(2R,3R,4S,5R,6R)-6-[(E)-4-[6,6-dimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 852.45 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[(E)-4-[6,6-dimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 6428173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).