2-[4-(6,6-difluoro-5-methyl-2,3-dihydropyran-2-yl)cyclohexyl]-5-methyl-1,3-dioxane

C17H26F2O3 — CID 54510802

IUPAC2-[4-(6,6-difluoro-5-methyl-2,3-dihydropyran-2-yl)cyclohexyl]-5-methyl-1,3-dioxane
SMILESCC1=CCC(C2CCC(C3OCC(C)CO3)CC2)OC1(F)F
InChIInChI=1S/C17H26F2O3/c1-11-9-20-16(21-10-11)14-6-4-13(5-7-14)15-8-3-12(2)17(18,19)22-15/h3,11,13-16H,4-10H2,1-2H3
InChIKeyYIZBTLKUCZNLTG-UHFFFAOYSA-N
MW316.39 g/mol
LogP4.13
Rot. Bonds2

About 2-[4-(6,6-difluoro-5-methyl-2,3-dihydropyran-2-yl)cyclohexyl]-5-methyl-1,3-dioxane

2-[4-(6,6-difluoro-5-methyl-2,3-dihydropyran-2-yl)cyclohexyl]-5-methyl-1,3-dioxane (PubChem CID 54510802) has the molecular formula C17H26F2O3 and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-[4-(6,6-difluoro-5-methyl-2,3-dihydropyran-2-yl)cyclohexyl]-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(6,6-difluoro-5-methyl-2,3-dihydropyran-2-yl)cyclohexyl]-5-methyl-1,3-dioxane
PubChem CID54510802
Molecular FormulaC17H26F2O3
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name2-[4-(6,6-difluoro-5-methyl-2,3-dihydropyran-2-yl)cyclohexyl]-5-methyl-1,3-dioxane
SMILESCC1=CCC(C2CCC(C3OCC(C)CO3)CC2)OC1(F)F
InChIInChI=1S/C17H26F2O3/c1-11-9-20-16(21-10-11)14-6-4-13(5-7-14)15-8-3-12(2)17(18,19)22-15/h3,11,13-16H,4-10H2,1-2H3
InChIKeyYIZBTLKUCZNLTG-UHFFFAOYSA-N
XLogP4.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,6-difluoro-5-methyl-2,3-dihydropyran-2-yl)cyclohexyl]-5-methyl-1,3-dioxane?
The IUPAC name of 2-[4-(6,6-difluoro-5-methyl-2,3-dihydropyran-2-yl)cyclohexyl]-5-methyl-1,3-dioxane (CID 54510802) is 2-[4-(6,6-difluoro-5-methyl-2,3-dihydropyran-2-yl)cyclohexyl]-5-methyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(6,6-difluoro-5-methyl-2,3-dihydropyran-2-yl)cyclohexyl]-5-methyl-1,3-dioxane?
The canonical SMILES for 2-[4-(6,6-difluoro-5-methyl-2,3-dihydropyran-2-yl)cyclohexyl]-5-methyl-1,3-dioxane is CC1=CCC(C2CCC(C3OCC(C)CO3)CC2)OC1(F)F.
What is the InChIKey of 2-[4-(6,6-difluoro-5-methyl-2,3-dihydropyran-2-yl)cyclohexyl]-5-methyl-1,3-dioxane?
The InChIKey is YIZBTLKUCZNLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2O3/c1-11-9-20-16(21-10-11)14-6-4-13(5-7-14)15-8-3-12(2)17(18,19)22-15/h3,11,13-16H,4-10H2,1-2H3.
What are the key properties of 2-[4-(6,6-difluoro-5-methyl-2,3-dihydropyran-2-yl)cyclohexyl]-5-methyl-1,3-dioxane?
2-[4-(6,6-difluoro-5-methyl-2,3-dihydropyran-2-yl)cyclohexyl]-5-methyl-1,3-dioxane has a molecular weight of 316.39 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,6-difluoro-5-methyl-2,3-dihydropyran-2-yl)cyclohexyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 54510802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).