2-[4-[[4-[[4-(1,3-dioxan-2-yl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]-1,3-dioxane

C28H48O4 — CID 126610177

IUPAC2-[4-[[4-[[4-(1,3-dioxan-2-yl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]-1,3-dioxane
SMILESC1COC(C2CCC(CC3CCC(CC4CCC(C5OCCCO5)CC4)CC3)CC2)OC1
InChIInChI=1S/C28H48O4/c1-15-29-27(30-16-1)25-11-7-23(8-12-25)19-21-3-5-22(6-4-21)20-24-9-13-26(14-10-24)28-31-17-2-18-32-28/h21-28H,1-20H2
InChIKeyINNMJDOTPIHUIL-UHFFFAOYSA-N
MW448.69 g/mol
LogP6.71
Rot. Bonds6

About 2-[4-[[4-[[4-(1,3-dioxan-2-yl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]-1,3-dioxane

2-[4-[[4-[[4-(1,3-dioxan-2-yl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]-1,3-dioxane (PubChem CID 126610177) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is 2-[4-[[4-[[4-(1,3-dioxan-2-yl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[[4-[[4-(1,3-dioxan-2-yl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]-1,3-dioxane
PubChem CID126610177
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name2-[4-[[4-[[4-(1,3-dioxan-2-yl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]-1,3-dioxane
SMILESC1COC(C2CCC(CC3CCC(CC4CCC(C5OCCCO5)CC4)CC3)CC2)OC1
InChIInChI=1S/C28H48O4/c1-15-29-27(30-16-1)25-11-7-23(8-12-25)19-21-3-5-22(6-4-21)20-24-9-13-26(14-10-24)28-31-17-2-18-32-28/h21-28H,1-20H2
InChIKeyINNMJDOTPIHUIL-UHFFFAOYSA-N
XLogP6.71
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[4-[[4-(1,3-dioxan-2-yl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]-1,3-dioxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[4-(1,3-dioxan-2-yl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 2-[4-[[4-[[4-(1,3-dioxan-2-yl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]-1,3-dioxane (CID 126610177) is 2-[4-[[4-[[4-(1,3-dioxan-2-yl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[[4-[[4-(1,3-dioxan-2-yl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[[4-[[4-(1,3-dioxan-2-yl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]-1,3-dioxane is C1COC(C2CCC(CC3CCC(CC4CCC(C5OCCCO5)CC4)CC3)CC2)OC1.
What is the InChIKey of 2-[4-[[4-[[4-(1,3-dioxan-2-yl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]-1,3-dioxane?
The InChIKey is INNMJDOTPIHUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O4/c1-15-29-27(30-16-1)25-11-7-23(8-12-25)19-21-3-5-22(6-4-21)20-24-9-13-26(14-10-24)28-31-17-2-18-32-28/h21-28H,1-20H2.
What are the key properties of 2-[4-[[4-[[4-(1,3-dioxan-2-yl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]-1,3-dioxane?
2-[4-[[4-[[4-(1,3-dioxan-2-yl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]-1,3-dioxane has a molecular weight of 448.69 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[4-(1,3-dioxan-2-yl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 126610177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).