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

C27H28F12O10 — CID 91749412

IUPAC[(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCC1=CCCC(C)(C)C1/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
InChIInChI=1S/C27H28F12O10/c1-11-6-5-9-23(3,4)13(11)8-7-12(2)45-18-17(49-22(43)27(37,38)39)16(48-21(42)26(34,35)36)15(47-20(41)25(31,32)33)14(46-18)10-44-19(40)24(28,29)30/h6-8,12-18H,5,9-10H2,1-4H3/b8-7+/t12?,13?,14-,15-,16+,17-,18-/m0/s1
InChIKeyNGUMVGJAUDODIR-MEXKKBNTSA-N
MW740.49 g/mol
LogP5.58
Rot. Bonds9

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

[(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 91749412) has the molecular formula C27H28F12O10 and a molecular weight of 740.49 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate
PubChem CID91749412
Molecular FormulaC27H28F12O10
Molecular Weight740.49 g/mol
Exact Mass740.15
IUPAC Name[(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCC1=CCCC(C)(C)C1/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
InChIInChI=1S/C27H28F12O10/c1-11-6-5-9-23(3,4)13(11)8-7-12(2)45-18-17(49-22(43)27(37,38)39)16(48-21(42)26(34,35)36)15(47-20(41)25(31,32)33)14(46-18)10-44-19(40)24(28,29)30/h6-8,12-18H,5,9-10H2,1-4H3/b8-7+/t12?,13?,14-,15-,16+,17-,18-/m0/s1
InChIKeyNGUMVGJAUDODIR-MEXKKBNTSA-N
XLogP5.58
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate
CID 163021930
alpha-terpineyl beta-D-glucopyranoside, TFA
CID 526745
alpha-Terpineol, 6-O-(alpha-arabinofuranosyl)-beta-D-glucopyranoside, TFA
CID 6428163
Vomifoliol, beta-D-glucopyranoside, TFA
CID 6428173
[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
CID 91747060
(S)-Linalol rutinoside, TFA
CID 91748587
(6S,9R)-Vomifolyl 9-O-beta-D-glucopyranoside, TFA
CID 91748664
Vomifolyl beta-D-glucopyranoside, TFA
CID 91748670
4-Oxo-beta-ionol, Gly, TFA
CID 91749413
Citronellol, Gly, TFA
CID 91749415
geranyl beta-D-glucopyranoside, TFA
CID 91749416
Linalool, Gly, TFA
CID 91749418

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate (CID 91749412) is [(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate is CC1=CCCC(C)(C)C1/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.
What is the InChIKey of [(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is NGUMVGJAUDODIR-MEXKKBNTSA-N. The full InChI is InChI=1S/C27H28F12O10/c1-11-6-5-9-23(3,4)13(11)8-7-12(2)45-18-17(49-22(43)27(37,38)39)16(48-21(42)26(34,35)36)15(47-20(41)25(31,32)33)14(46-18)10-44-19(40)24(28,29)30/h6-8,12-18H,5,9-10H2,1-4H3/b8-7+/t12?,13?,14-,15-,16+,17-,18-/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate?
[(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 740.49 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6S)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]-6-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91749412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).