[(2S,3S,4R,5S,6S)-6-[(2Z)-8-methylnona-2,7-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate

C24H24F12O10 — CID 91749422

IUPAC[(2S,3S,4R,5S,6S)-6-[(2Z)-8-methylnona-2,7-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCC(C)=CCCC/C=C\CO[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/C24H24F12O10/c1-11(2)8-6-4-3-5-7-9-41-16-15(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)10-42-17(37)21(25,26)27/h5,7-8,12-16H,3-4,6,9-10H2,1-2H3/b7-5-/t12-,13-,14+,15-,16-/m0/s1
InChIKeyJNKMQSBZJOYRQZ-RBIRWJBFSA-N
MW700.42 g/mol
LogP4.95
Rot. Bonds12

About [(2S,3S,4R,5S,6S)-6-[(2Z)-8-methylnona-2,7-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate

[(2S,3S,4R,5S,6S)-6-[(2Z)-8-methylnona-2,7-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 91749422) has the molecular formula C24H24F12O10 and a molecular weight of 700.42 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-6-[(2Z)-8-methylnona-2,7-dienoxy]-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-[(2Z)-8-methylnona-2,7-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
PubChem CID91749422
Molecular FormulaC24H24F12O10
Molecular Weight700.42 g/mol
Exact Mass700.12
IUPAC Name[(2S,3S,4R,5S,6S)-6-[(2Z)-8-methylnona-2,7-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCC(C)=CCCC/C=C\CO[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/C24H24F12O10/c1-11(2)8-6-4-3-5-7-9-41-16-15(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)10-42-17(37)21(25,26)27/h5,7-8,12-16H,3-4,6,9-10H2,1-2H3/b7-5-/t12-,13-,14+,15-,16-/m0/s1
InChIKeyJNKMQSBZJOYRQZ-RBIRWJBFSA-N
XLogP4.95
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.42
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-6-[(2Z)-8-methylnona-2,7-dienoxy]-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-[(2Z)-8-methylnona-2,7-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate (CID 91749422) is [(2S,3S,4R,5S,6S)-6-[(2Z)-8-methylnona-2,7-dienoxy]-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-[(2Z)-8-methylnona-2,7-dienoxy]-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-[(2Z)-8-methylnona-2,7-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate is CC(C)=CCCC/C=C\CO[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-[(2Z)-8-methylnona-2,7-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is JNKMQSBZJOYRQZ-RBIRWJBFSA-N. The full InChI is InChI=1S/C24H24F12O10/c1-11(2)8-6-4-3-5-7-9-41-16-15(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)10-42-17(37)21(25,26)27/h5,7-8,12-16H,3-4,6,9-10H2,1-2H3/b7-5-/t12-,13-,14+,15-,16-/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-6-[(2Z)-8-methylnona-2,7-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?
[(2S,3S,4R,5S,6S)-6-[(2Z)-8-methylnona-2,7-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 700.42 g/mol, XLogP of 4.95, 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-[(2Z)-8-methylnona-2,7-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91749422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).