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

C29H25F15O13 — CID 91748670

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-[(1S)-2,6,6-trimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCC1=CC(=O)CC(C)(C)[C@]1(/C=C/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)OC(=O)C(F)(F)F
InChIInChI=1S/C29H25F15O13/c1-10-7-12(45)8-23(3,4)24(10,57-22(50)29(42,43)44)6-5-11(2)52-17-16(56-21(49)28(39,40)41)15(55-20(48)27(36,37)38)14(54-19(47)26(33,34)35)13(53-17)9-51-18(46)25(30,31)32/h5-7,11,13-17H,8-9H2,1-4H3/b6-5+/t11?,13-,14-,15+,16-,17-,24-/m1/s1
InChIKeyMIHGVFQWWLBUMI-YAEAAYHASA-N
MW866.48 g/mol
LogP4.99
Rot. Bonds10

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

[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-[(1S)-2,6,6-trimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 91748670) has the molecular formula C29H25F15O13 and a molecular weight of 866.48 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-[(1S)-2,6,6-trimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-[(1S)-2,6,6-trimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate
PubChem CID91748670
Molecular FormulaC29H25F15O13
Molecular Weight866.48 g/mol
Exact Mass866.11
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-[(1S)-2,6,6-trimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCC1=CC(=O)CC(C)(C)[C@]1(/C=C/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)OC(=O)C(F)(F)F
InChIInChI=1S/C29H25F15O13/c1-10-7-12(45)8-23(3,4)24(10,57-22(50)29(42,43)44)6-5-11(2)52-17-16(56-21(49)28(39,40)41)15(55-20(48)27(36,37)38)14(54-19(47)26(33,34)35)13(53-17)9-51-18(46)25(30,31)32/h5-7,11,13-17H,8-9H2,1-4H3/b6-5+/t11?,13-,14-,15+,16-,17-,24-/m1/s1
InChIKeyMIHGVFQWWLBUMI-YAEAAYHASA-N
XLogP4.99
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.48
LogP ≤ 54.99
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)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-[(1S)-2,6,6-trimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-[(1S)-2,6,6-trimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-[(1S)-2,6,6-trimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate (CID 91748670) is [(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-[(1S)-2,6,6-trimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-[(1S)-2,6,6-trimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-[(1S)-2,6,6-trimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate is CC1=CC(=O)CC(C)(C)[C@]1(/C=C/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)OC(=O)C(F)(F)F.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-[(1S)-2,6,6-trimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is MIHGVFQWWLBUMI-YAEAAYHASA-N. The full InChI is InChI=1S/C29H25F15O13/c1-10-7-12(45)8-23(3,4)24(10,57-22(50)29(42,43)44)6-5-11(2)52-17-16(56-21(49)28(39,40)41)15(55-20(48)27(36,37)38)14(54-19(47)26(33,34)35)13(53-17)9-51-18(46)25(30,31)32/h5-7,11,13-17H,8-9H2,1-4H3/b6-5+/t11?,13-,14-,15+,16-,17-,24-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-[(1S)-2,6,6-trimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate?
[(2R,3R,4S,5R,6R)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-[(1S)-2,6,6-trimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 866.48 g/mol, XLogP of 4.99, 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)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-[(1S)-2,6,6-trimethyl-4-oxo-1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91748670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).