[(2R,3R,4S,5R,6S)-6-[(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate

C24H24F12O11 — CID 6428170

IUPAC[(2R,3R,4S,5R,6S)-6-[(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESC=C[C@@]1(C)CC[C@H](O[C@@H]2O[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]2OC(=O)C(F)(F)F)C(C)(C)O1
InChIInChI=1S/C24H24F12O11/c1-5-20(4)7-6-10(19(2,3)47-20)43-14-13(46-18(40)24(34,35)36)12(45-17(39)23(31,32)33)11(44-16(38)22(28,29)30)9(42-14)8-41-15(37)21(25,26)27/h5,9-14H,1,6-8H2,2-4H3/t9-,10+,11-,12+,13-,14+,20+/m1/s1
InChIKeyLPTRVPJKVCENCW-PRBJLGQQSA-N
MW716.42 g/mol
LogP4.16
Rot. Bonds8

About [(2R,3R,4S,5R,6S)-6-[(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate

[(2R,3R,4S,5R,6S)-6-[(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 6428170) has the molecular formula C24H24F12O11 and a molecular weight of 716.42 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-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,6S)-6-[(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
PubChem CID6428170
Molecular FormulaC24H24F12O11
Molecular Weight716.42 g/mol
Exact Mass716.11
IUPAC Name[(2R,3R,4S,5R,6S)-6-[(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESC=C[C@@]1(C)CC[C@H](O[C@@H]2O[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]2OC(=O)C(F)(F)F)C(C)(C)O1
InChIInChI=1S/C24H24F12O11/c1-5-20(4)7-6-10(19(2,3)47-20)43-14-13(46-18(40)24(34,35)36)12(45-17(39)23(31,32)33)11(44-16(38)22(28,29)30)9(42-14)8-41-15(37)21(25,26)27/h5,9-14H,1,6-8H2,2-4H3/t9-,10+,11-,12+,13-,14+,20+/m1/s1
InChIKeyLPTRVPJKVCENCW-PRBJLGQQSA-N
XLogP4.16
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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,6S)-6-[(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-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,6S)-6-[(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate (CID 6428170) is [(2R,3R,4S,5R,6S)-6-[(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-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,6S)-6-[(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-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,6S)-6-[(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate is C=C[C@@]1(C)CC[C@H](O[C@@H]2O[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]2OC(=O)C(F)(F)F)C(C)(C)O1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is LPTRVPJKVCENCW-PRBJLGQQSA-N. The full InChI is InChI=1S/C24H24F12O11/c1-5-20(4)7-6-10(19(2,3)47-20)43-14-13(46-18(40)24(34,35)36)12(45-17(39)23(31,32)33)11(44-16(38)22(28,29)30)9(42-14)8-41-15(37)21(25,26)27/h5,9-14H,1,6-8H2,2-4H3/t9-,10+,11-,12+,13-,14+,20+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-[(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?
[(2R,3R,4S,5R,6S)-6-[(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 716.42 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-[(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 6428170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).