2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane

C38H64O6 — CID 118282146

IUPAC2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane
SMILESCC(C)(C1CCC(OCC2CO2)CC1)C1CCC(C(C)(C2CCC(OCC3CO3)CC2)C2CCC(OCC3CO3)CC2)CC1
InChIInChI=1S/C38H64O6/c1-37(2,27-8-14-31(15-9-27)39-20-34-23-42-34)26-4-6-28(7-5-26)38(3,29-10-16-32(17-11-29)40-21-35-24-43-35)30-12-18-33(19-13-30)41-22-36-25-44-36/h26-36H,4-25H2,1-3H3
InChIKeyPLWWRYGEURZMGU-UHFFFAOYSA-N
MW616.92 g/mol
LogP7.75
Rot. Bonds14

About 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane

2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane (PubChem CID 118282146) has the molecular formula C38H64O6 and a molecular weight of 616.92 g/mol. Its IUPAC name is 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane
PubChem CID118282146
Molecular FormulaC38H64O6
Molecular Weight616.92 g/mol
Exact Mass616.47
IUPAC Name2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane
SMILESCC(C)(C1CCC(OCC2CO2)CC1)C1CCC(C(C)(C2CCC(OCC3CO3)CC2)C2CCC(OCC3CO3)CC2)CC1
InChIInChI=1S/C38H64O6/c1-37(2,27-8-14-31(15-9-27)39-20-34-23-42-34)26-4-6-28(7-5-26)38(3,29-10-16-32(17-11-29)40-21-35-24-43-35)30-12-18-33(19-13-30)41-22-36-25-44-36/h26-36H,4-25H2,1-3H3
InChIKeyPLWWRYGEURZMGU-UHFFFAOYSA-N
XLogP7.75
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.92
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane?
The IUPAC name of 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane (CID 118282146) is 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane?
The canonical SMILES for 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane is CC(C)(C1CCC(OCC2CO2)CC1)C1CCC(C(C)(C2CCC(OCC3CO3)CC2)C2CCC(OCC3CO3)CC2)CC1.
What is the InChIKey of 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane?
The InChIKey is PLWWRYGEURZMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64O6/c1-37(2,27-8-14-31(15-9-27)39-20-34-23-42-34)26-4-6-28(7-5-26)38(3,29-10-16-32(17-11-29)40-21-35-24-43-35)30-12-18-33(19-13-30)41-22-36-25-44-36/h26-36H,4-25H2,1-3H3.
What are the key properties of 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane?
2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane has a molecular weight of 616.92 g/mol, XLogP of 7.75, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane is sourced from PubChem (CID 118282146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).