[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate

C24H24F12O10 — CID 6428159

IUPAC[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCC1=CCC(C(C)(C)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)CC1
InChIInChI=1S/C24H24F12O10/c1-9-4-6-10(7-5-9)20(2,3)46-15-14(45-19(40)24(34,35)36)13(44-18(39)23(31,32)33)12(43-17(38)22(28,29)30)11(42-15)8-41-16(37)21(25,26)27/h4,10-15H,5-8H2,1-3H3/t10?,11-,12-,13+,14-,15+/m1/s1
InChIKeyDMNHAEJEIAAJSG-YQYZCKNZSA-N
MW700.42 g/mol
LogP4.78
Rot. Bonds8

About [(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate

[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 6428159) has the molecular formula C24H24F12O10 and a molecular weight of 700.42 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-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-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
PubChem CID6428159
Molecular FormulaC24H24F12O10
Molecular Weight700.42 g/mol
Exact Mass700.12
IUPAC Name[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCC1=CCC(C(C)(C)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)CC1
InChIInChI=1S/C24H24F12O10/c1-9-4-6-10(7-5-9)20(2,3)46-15-14(45-19(40)24(34,35)36)13(44-18(39)23(31,32)33)12(43-17(38)22(28,29)30)11(42-15)8-41-16(37)21(25,26)27/h4,10-15H,5-8H2,1-3H3/t10?,11-,12-,13+,14-,15+/m1/s1
InChIKeyDMNHAEJEIAAJSG-YQYZCKNZSA-N
XLogP4.78
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.42
LogP ≤ 54.78
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 [(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-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-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-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-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate (CID 6428159) is [(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-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-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-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-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate is CC1=CCC(C(C)(C)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)CC1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is DMNHAEJEIAAJSG-YQYZCKNZSA-N. The full InChI is InChI=1S/C24H24F12O10/c1-9-4-6-10(7-5-9)20(2,3)46-15-14(45-19(40)24(34,35)36)13(44-18(39)23(31,32)33)12(43-17(38)22(28,29)30)11(42-15)8-41-16(37)21(25,26)27/h4,10-15H,5-8H2,1-3H3/t10?,11-,12-,13+,14-,15+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?
[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-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 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 6428159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).