[(2S,3S,4R,5S,6S)-6-[(3S)-3,7-dimethyloct-6-enoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate

C24H26F12O10 — CID 91749415

IUPAC[(2S,3S,4R,5S,6S)-6-[(3S)-3,7-dimethyloct-6-enoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCC(C)=CCC[C@H](C)CCO[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/C24H26F12O10/c1-10(2)5-4-6-11(3)7-8-41-16-15(46-20(40)24(34,35)36)14(45-19(39)23(31,32)33)13(44-18(38)22(28,29)30)12(43-16)9-42-17(37)21(25,26)27/h5,11-16H,4,6-9H2,1-3H3/t11-,12-,13-,14+,15-,16-/m0/s1
InChIKeyZJAHYNJNLFTXKW-CMXYNOPPSA-N
MW702.44 g/mol
LogP5.03
Rot. Bonds12

About [(2S,3S,4R,5S,6S)-6-[(3S)-3,7-dimethyloct-6-enoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate

[(2S,3S,4R,5S,6S)-6-[(3S)-3,7-dimethyloct-6-enoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 91749415) has the molecular formula C24H26F12O10 and a molecular weight of 702.44 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-6-[(3S)-3,7-dimethyloct-6-enoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6S)-6-[(3S)-3,7-dimethyloct-6-enoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
PubChem CID91749415
Molecular FormulaC24H26F12O10
Molecular Weight702.44 g/mol
Exact Mass702.13
IUPAC Name[(2S,3S,4R,5S,6S)-6-[(3S)-3,7-dimethyloct-6-enoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCC(C)=CCC[C@H](C)CCO[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/C24H26F12O10/c1-10(2)5-4-6-11(3)7-8-41-16-15(46-20(40)24(34,35)36)14(45-19(39)23(31,32)33)13(44-18(38)22(28,29)30)12(43-16)9-42-17(37)21(25,26)27/h5,11-16H,4,6-9H2,1-3H3/t11-,12-,13-,14+,15-,16-/m0/s1
InChIKeyZJAHYNJNLFTXKW-CMXYNOPPSA-N
XLogP5.03
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.44
LogP ≤ 55.03
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)-6-[(3S)-3,7-dimethyloct-6-enoxy]-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 [(2S,3S,4R,5S,6S)-6-[(3S)-3,7-dimethyloct-6-enoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3S,4R,5S,6S)-6-[(3S)-3,7-dimethyloct-6-enoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate (CID 91749415) is [(2S,3S,4R,5S,6S)-6-[(3S)-3,7-dimethyloct-6-enoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,3S,4R,5S,6S)-6-[(3S)-3,7-dimethyloct-6-enoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3S,4R,5S,6S)-6-[(3S)-3,7-dimethyloct-6-enoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate is CC(C)=CCC[C@H](C)CCO[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)-6-[(3S)-3,7-dimethyloct-6-enoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is ZJAHYNJNLFTXKW-CMXYNOPPSA-N. The full InChI is InChI=1S/C24H26F12O10/c1-10(2)5-4-6-11(3)7-8-41-16-15(46-20(40)24(34,35)36)14(45-19(39)23(31,32)33)13(44-18(38)22(28,29)30)12(43-16)9-42-17(37)21(25,26)27/h5,11-16H,4,6-9H2,1-3H3/t11-,12-,13-,14+,15-,16-/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-6-[(3S)-3,7-dimethyloct-6-enoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?
[(2S,3S,4R,5S,6S)-6-[(3S)-3,7-dimethyloct-6-enoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 702.44 g/mol, XLogP of 5.03, 12 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)-6-[(3S)-3,7-dimethyloct-6-enoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91749415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).