[4-[2-[2-[4-(hydroxymethyl)cyclohexyl]-1-(oxiran-2-yl)ethoxy]-2-(oxiran-2-yl)ethyl]cyclohexyl]methanol

C22H38O5 — CID 139943025

IUPAC[4-[2-[2-[4-(hydroxymethyl)cyclohexyl]-1-(oxiran-2-yl)ethoxy]-2-(oxiran-2-yl)ethyl]cyclohexyl]methanol
SMILESOCC1CCC(CC(OC(CC2CCC(CO)CC2)C2CO2)C2CO2)CC1
InChIInChI=1S/C22H38O5/c23-11-17-5-1-15(2-6-17)9-19(21-13-25-21)27-20(22-14-26-22)10-16-3-7-18(12-24)8-4-16/h15-24H,1-14H2
InChIKeyCLYPHAPNWCTEEM-UHFFFAOYSA-N
MW382.54 g/mol
LogP2.92
Rot. Bonds10

About [4-[2-[2-[4-(hydroxymethyl)cyclohexyl]-1-(oxiran-2-yl)ethoxy]-2-(oxiran-2-yl)ethyl]cyclohexyl]methanol

[4-[2-[2-[4-(hydroxymethyl)cyclohexyl]-1-(oxiran-2-yl)ethoxy]-2-(oxiran-2-yl)ethyl]cyclohexyl]methanol (PubChem CID 139943025) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is [4-[2-[2-[4-(hydroxymethyl)cyclohexyl]-1-(oxiran-2-yl)ethoxy]-2-(oxiran-2-yl)ethyl]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[2-[2-[4-(hydroxymethyl)cyclohexyl]-1-(oxiran-2-yl)ethoxy]-2-(oxiran-2-yl)ethyl]cyclohexyl]methanol
PubChem CID139943025
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name[4-[2-[2-[4-(hydroxymethyl)cyclohexyl]-1-(oxiran-2-yl)ethoxy]-2-(oxiran-2-yl)ethyl]cyclohexyl]methanol
SMILESOCC1CCC(CC(OC(CC2CCC(CO)CC2)C2CO2)C2CO2)CC1
InChIInChI=1S/C22H38O5/c23-11-17-5-1-15(2-6-17)9-19(21-13-25-21)27-20(22-14-26-22)10-16-3-7-18(12-24)8-4-16/h15-24H,1-14H2
InChIKeyCLYPHAPNWCTEEM-UHFFFAOYSA-N
XLogP2.92
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[4-(hydroxymethyl)cyclohexyl]-1-(oxiran-2-yl)ethoxy]-2-(oxiran-2-yl)ethyl]cyclohexyl]methanol?
The IUPAC name of [4-[2-[2-[4-(hydroxymethyl)cyclohexyl]-1-(oxiran-2-yl)ethoxy]-2-(oxiran-2-yl)ethyl]cyclohexyl]methanol (CID 139943025) is [4-[2-[2-[4-(hydroxymethyl)cyclohexyl]-1-(oxiran-2-yl)ethoxy]-2-(oxiran-2-yl)ethyl]cyclohexyl]methanol.
What is the SMILES notation for [4-[2-[2-[4-(hydroxymethyl)cyclohexyl]-1-(oxiran-2-yl)ethoxy]-2-(oxiran-2-yl)ethyl]cyclohexyl]methanol?
The canonical SMILES for [4-[2-[2-[4-(hydroxymethyl)cyclohexyl]-1-(oxiran-2-yl)ethoxy]-2-(oxiran-2-yl)ethyl]cyclohexyl]methanol is OCC1CCC(CC(OC(CC2CCC(CO)CC2)C2CO2)C2CO2)CC1.
What is the InChIKey of [4-[2-[2-[4-(hydroxymethyl)cyclohexyl]-1-(oxiran-2-yl)ethoxy]-2-(oxiran-2-yl)ethyl]cyclohexyl]methanol?
The InChIKey is CLYPHAPNWCTEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O5/c23-11-17-5-1-15(2-6-17)9-19(21-13-25-21)27-20(22-14-26-22)10-16-3-7-18(12-24)8-4-16/h15-24H,1-14H2.
What are the key properties of [4-[2-[2-[4-(hydroxymethyl)cyclohexyl]-1-(oxiran-2-yl)ethoxy]-2-(oxiran-2-yl)ethyl]cyclohexyl]methanol?
[4-[2-[2-[4-(hydroxymethyl)cyclohexyl]-1-(oxiran-2-yl)ethoxy]-2-(oxiran-2-yl)ethyl]cyclohexyl]methanol has a molecular weight of 382.54 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[4-(hydroxymethyl)cyclohexyl]-1-(oxiran-2-yl)ethoxy]-2-(oxiran-2-yl)ethyl]cyclohexyl]methanol is sourced from PubChem (CID 139943025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).