[5-[4-(methoxymethyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate

C14H21F3O5 — CID 20615301

IUPAC[5-[4-(methoxymethyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
SMILESCOCC1CCC(C2COC(OC(=O)C(F)(F)F)OC2)CC1
InChIInChI=1S/C14H21F3O5/c1-19-6-9-2-4-10(5-3-9)11-7-20-13(21-8-11)22-12(18)14(15,16)17/h9-11,13H,2-8H2,1H3
InChIKeyQONDVDHVSUPIII-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.49
Rot. Bonds4

About [5-[4-(methoxymethyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate

[5-[4-(methoxymethyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 20615301) has the molecular formula C14H21F3O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is [5-[4-(methoxymethyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[4-(methoxymethyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
PubChem CID20615301
Molecular FormulaC14H21F3O5
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Name[5-[4-(methoxymethyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
SMILESCOCC1CCC(C2COC(OC(=O)C(F)(F)F)OC2)CC1
InChIInChI=1S/C14H21F3O5/c1-19-6-9-2-4-10(5-3-9)11-7-20-13(21-8-11)22-12(18)14(15,16)17/h9-11,13H,2-8H2,1H3
InChIKeyQONDVDHVSUPIII-UHFFFAOYSA-N
XLogP2.49
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(methoxymethyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-[4-(methoxymethyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate (CID 20615301) is [5-[4-(methoxymethyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[4-(methoxymethyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[4-(methoxymethyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate is COCC1CCC(C2COC(OC(=O)C(F)(F)F)OC2)CC1.
What is the InChIKey of [5-[4-(methoxymethyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is QONDVDHVSUPIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O5/c1-19-6-9-2-4-10(5-3-9)11-7-20-13(21-8-11)22-12(18)14(15,16)17/h9-11,13H,2-8H2,1H3.
What are the key properties of [5-[4-(methoxymethyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
[5-[4-(methoxymethyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 326.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(methoxymethyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 20615301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).