[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 526745

IUPAC[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)OC2OC(COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C2OC(=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
InChIKeyDMNHAEJEIAAJSG-UHFFFAOYSA-N
MW700.42 g/mol
LogP4.78
Rot. Bonds8

About [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

[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 526745) has the molecular formula C24H24F12O10 and a molecular weight of 700.42 g/mol. Its IUPAC name is [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[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 CID526745
Molecular FormulaC24H24F12O10
Molecular Weight700.42 g/mol
Exact Mass700.12
IUPAC Name[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)OC2OC(COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C2OC(=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
InChIKeyDMNHAEJEIAAJSG-UHFFFAOYSA-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 [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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Related Compounds

[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate
CID 16099574
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] acetate
CID 163090510
alpha-Terpineol, 6-O-(alpha-arabinofuranosyl)-beta-D-glucopyranoside, TFA
CID 6428163
alpha-Terpineol, rutinoside, TFA
CID 6428164
[(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
3-Oxo-alpha-ionol, Gly, TFA
CID 91749412
Citronellol, Gly, TFA
CID 91749415
Linalool, Gly, TFA
CID 91749418
(S)-linalyl beta-D-glucopyranoside, TFA
CID 91753761
[4-[5-(4-Ethylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 20615213
(1s,3Rs,4r,4ar,8as)-1-acetoxymethyl-6-methyl-3,4,4a,5,8,8a-hexahydro-1h-isochromene-3,4-diyl diacetate
CID 129739698
(1s,3Rs,4s,4ar,8as)-1-acetoxymethyl-6-methyl-3,4,4a,5,8,8a-hexahydro-1h-isochromene-3,4-diyl diacetate
CID 129739862

Frequently Asked Questions

What is the IUPAC name of [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 [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 526745) is [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 [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 [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)OC2OC(COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C2OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [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-UHFFFAOYSA-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.
What are the key properties of [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?
[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 [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 526745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).