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

C42H74O8 — CID 159772295

IUPAC1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-methyloxirane
SMILESCC(C)(C1CCC(OCC(O)COC2CCC(C(C)(C)C3CCC(OCC4CO4)CC3)CC2)CC1)C1CCC(OCC2CO2)CC1.CC1CO1
InChIInChI=1S/C39H68O7.C3H6O/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;1-3-2-4-3/h27-37,40H,5-26H2,1-4H3;3H,2H2,1H3
InChIKeyNGGQVILJFAGODQ-UHFFFAOYSA-N
MW707.05 g/mol
LogP7.90
Rot. Bonds16

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

1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-methyloxirane (PubChem CID 159772295) has the molecular formula C42H74O8 and a molecular weight of 707.05 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-methyloxirane.

Molecular Properties

Compound Name1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-methyloxirane
PubChem CID159772295
Molecular FormulaC42H74O8
Molecular Weight707.05 g/mol
Exact Mass706.54
IUPAC Name1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-methyloxirane
SMILESCC(C)(C1CCC(OCC(O)COC2CCC(C(C)(C)C3CCC(OCC4CO4)CC3)CC2)CC1)C1CCC(OCC2CO2)CC1.CC1CO1
InChIInChI=1S/C39H68O7.C3H6O/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;1-3-2-4-3/h27-37,40H,5-26H2,1-4H3;3H,2H2,1H3
InChIKeyNGGQVILJFAGODQ-UHFFFAOYSA-N
XLogP7.90
TPSA94.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.05
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane
CID 161181502
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-[bis(oxiran-2-ylmethyl)amino]cyclohexyl]oxy-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 162462693
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
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-methyloxirane?
The IUPAC name of 1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-methyloxirane (CID 159772295) is 1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-methyloxirane.
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-methyloxirane?
The canonical SMILES for 1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-methyloxirane is CC(C)(C1CCC(OCC(O)COC2CCC(C(C)(C)C3CCC(OCC4CO4)CC3)CC2)CC1)C1CCC(OCC2CO2)CC1.CC1CO1.
What is the InChIKey of 1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-methyloxirane?
The InChIKey is NGGQVILJFAGODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68O7.C3H6O/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;1-3-2-4-3/h27-37,40H,5-26H2,1-4H3;3H,2H2,1H3.
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-methyloxirane?
1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-methyloxirane has a molecular weight of 707.05 g/mol, XLogP of 7.90, 16 rotatable bonds, 1 hydrogen bond donors, and 8 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-methyloxirane is sourced from PubChem (CID 159772295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).