[4-[[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]oxymethoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate

C28H40O10 — CID 59791083

IUPAC[4-[[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]oxymethoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
SMILESO=C(Oc1ccc(OCOC2CCC(OCOCC3CO3)CC2)cc1)C1CCC(OCOCC2CO2)CC1
InChIInChI=1S/C28H40O10/c29-28(20-1-3-21(4-2-20)34-17-30-13-26-15-32-26)38-25-11-9-24(10-12-25)37-19-36-23-7-5-22(6-8-23)35-18-31-14-27-16-33-27/h9-12,20-23,26-27H,1-8,13-19H2
InChIKeyLSNPPMQSXPBTFP-UHFFFAOYSA-N
MW536.62 g/mol
LogP3.59
Rot. Bonds16

About [4-[[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]oxymethoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate

[4-[[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]oxymethoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate (PubChem CID 59791083) has the molecular formula C28H40O10 and a molecular weight of 536.62 g/mol. Its IUPAC name is [4-[[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]oxymethoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]oxymethoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
PubChem CID59791083
Molecular FormulaC28H40O10
Molecular Weight536.62 g/mol
Exact Mass536.26
IUPAC Name[4-[[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]oxymethoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
SMILESO=C(Oc1ccc(OCOC2CCC(OCOCC3CO3)CC2)cc1)C1CCC(OCOCC2CO2)CC1
InChIInChI=1S/C28H40O10/c29-28(20-1-3-21(4-2-20)34-17-30-13-26-15-32-26)38-25-11-9-24(10-12-25)37-19-36-23-7-5-22(6-8-23)35-18-31-14-27-16-33-27/h9-12,20-23,26-27H,1-8,13-19H2
InChIKeyLSNPPMQSXPBTFP-UHFFFAOYSA-N
XLogP3.59
TPSA106.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
CID 59790594
(2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
CID 59790802
(3,4-difluorophenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate
CID 59790892
CID 159386596
CID 159386596
[4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate
CID 59790764
(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate
CID 59790910
4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile
CID 59790548
2-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]methoxymethyl]oxirane
CID 72562916
[4-[4-(prop-2-enoyloxymethoxy)cyclohexanecarbonyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate
CID 89116660
2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
CID 59791027
3-(oxiran-2-ylmethoxymethoxy)-6-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]pyridazine
CID 59790971
[4-(oxiran-2-ylmethoxy)phenyl] acetate
CID 57173964

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]oxymethoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate?
The IUPAC name of [4-[[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]oxymethoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate (CID 59791083) is [4-[[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]oxymethoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]oxymethoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]oxymethoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate is O=C(Oc1ccc(OCOC2CCC(OCOCC3CO3)CC2)cc1)C1CCC(OCOCC2CO2)CC1.
What is the InChIKey of [4-[[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]oxymethoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate?
The InChIKey is LSNPPMQSXPBTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O10/c29-28(20-1-3-21(4-2-20)34-17-30-13-26-15-32-26)38-25-11-9-24(10-12-25)37-19-36-23-7-5-22(6-8-23)35-18-31-14-27-16-33-27/h9-12,20-23,26-27H,1-8,13-19H2.
What are the key properties of [4-[[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]oxymethoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate?
[4-[[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]oxymethoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate has a molecular weight of 536.62 g/mol, XLogP of 3.59, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]oxymethoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 59791083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).