1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane

C60H104O11 — CID 161181502

IUPAC1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane
SMILESCC(C)(C1CCC(OCC(O)COC2CCC(C(C)(C)C3CCC(OCC4CO4)CC3)CC2)CC1)C1CCC(OCC2CO2)CC1.CC(C)(C1CCC(OCC2CO2)CC1)C1CCC(OCC2CO2)CC1
InChIInChI=1S/C39H68O7.C21H36O4/c1-38(2,29-9-17-34(18-10-29)43-23-36-25-45-36)27-5-13-32(14-6-27)41-21-31(40)22-42-33-15-7-28(8-16-33)39(3,4)30-11-19-35(20-12-30)44-24-37-26-46-37;1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h27-37,40H,5-26H2,1-4H3;15-20H,3-14H2,1-2H3
InChIKeyUSNFAGXBDKYKAJ-UHFFFAOYSA-N
MW1001.48 g/mol
LogP11.46
Rot. Bonds24

About 1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane

1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane (PubChem CID 161181502) has the molecular formula C60H104O11 and a molecular weight of 1001.48 g/mol. Its IUPAC name is 1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane.

Molecular Properties

Compound Name1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane
PubChem CID161181502
Molecular FormulaC60H104O11
Molecular Weight1001.48 g/mol
Exact Mass1000.76
IUPAC Name1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane
SMILESCC(C)(C1CCC(OCC(O)COC2CCC(C(C)(C)C3CCC(OCC4CO4)CC3)CC2)CC1)C1CCC(OCC2CO2)CC1.CC(C)(C1CCC(OCC2CO2)CC1)C1CCC(OCC2CO2)CC1
InChIInChI=1S/C39H68O7.C21H36O4/c1-38(2,29-9-17-34(18-10-29)43-23-36-25-45-36)27-5-13-32(14-6-27)41-21-31(40)22-42-33-15-7-28(8-16-33)39(3,4)30-11-19-35(20-12-30)44-24-37-26-46-37;1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h27-37,40H,5-26H2,1-4H3;15-20H,3-14H2,1-2H3
InChIKeyUSNFAGXBDKYKAJ-UHFFFAOYSA-N
XLogP11.46
TPSA125.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.48
LogP ≤ 511.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane with MolForge

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Related Compounds

1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-methyloxirane
CID 159772295
4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexan-1-ol
CID 89323282
2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane
CID 118282146
2-[[4-[2-[4-(2,2-dimethylbut-3-enoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane
CID 140564892
1-[4-[2-[4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxy-3-methoxypropan-2-ol
CID 140628864
4-[4-[2-[4-(cyclopropylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy-1-[4-[2-[4-(2,4-dimethylhexan-2-yloxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy-4-methylpentan-2-ol
CID 167477280
2-[[4-(methoxymethyl)cyclohexyl]oxymethyl]oxirane
CID 167078198
1-[2-cyclodecyloxy-3-(3-cycloundecyloxy-2-hydroxypropoxy)propoxy]-3-[[5-(cycloundecyloxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-ol
CID 155137472
1-[4-[bis(oxiran-2-ylmethyl)amino]cyclohexyl]oxy-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 162462693
2-[[4-(4-propylcyclohexyl)cyclohexyl]oxymethyl]oxirane
CID 58895347
4-[2-(4-ethoxycyclohexyl)propan-2-yl]cyclohexan-1-ol
CID 70671036
2-[2-[4-[2-[4-[2-(oxiran-2-ylmethoxy)ethyl]cyclohexyl]propan-2-yl]cyclohexyl]ethoxymethyl]oxirane
CID 170082901

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane?
The IUPAC name of 1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane (CID 161181502) is 1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane.
What is the SMILES notation for 1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane?
The canonical SMILES for 1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane is CC(C)(C1CCC(OCC(O)COC2CCC(C(C)(C)C3CCC(OCC4CO4)CC3)CC2)CC1)C1CCC(OCC2CO2)CC1.CC(C)(C1CCC(OCC2CO2)CC1)C1CCC(OCC2CO2)CC1.
What is the InChIKey of 1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane?
The InChIKey is USNFAGXBDKYKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68O7.C21H36O4/c1-38(2,29-9-17-34(18-10-29)43-23-36-25-45-36)27-5-13-32(14-6-27)41-21-31(40)22-42-33-15-7-28(8-16-33)39(3,4)30-11-19-35(20-12-30)44-24-37-26-46-37;1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h27-37,40H,5-26H2,1-4H3;15-20H,3-14H2,1-2H3.
What are the key properties of 1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane?
1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane has a molecular weight of 1001.48 g/mol, XLogP of 11.46, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane is sourced from PubChem (CID 161181502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).