[2-hydroxy-1-methyl-4-(2-methyloxiran-2-yl)cyclohexyl] 2,2,5-trimethyl-5-(oxiran-2-yl)hexanoate

C21H36O5 — CID 129195565

IUPAC[2-hydroxy-1-methyl-4-(2-methyloxiran-2-yl)cyclohexyl] 2,2,5-trimethyl-5-(oxiran-2-yl)hexanoate
SMILESCC(C)(CCC(C)(C)C1CO1)C(=O)OC1(C)CCC(C2(C)CO2)CC1O
InChIInChI=1S/C21H36O5/c1-18(2,16-12-24-16)9-10-19(3,4)17(23)26-20(5)8-7-14(11-15(20)22)21(6)13-25-21/h14-16,22H,7-13H2,1-6H3
InChIKeyJIOAQEBUIOXVBP-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.47
Rot. Bonds7

About [2-hydroxy-1-methyl-4-(2-methyloxiran-2-yl)cyclohexyl] 2,2,5-trimethyl-5-(oxiran-2-yl)hexanoate

[2-hydroxy-1-methyl-4-(2-methyloxiran-2-yl)cyclohexyl] 2,2,5-trimethyl-5-(oxiran-2-yl)hexanoate (PubChem CID 129195565) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is [2-hydroxy-1-methyl-4-(2-methyloxiran-2-yl)cyclohexyl] 2,2,5-trimethyl-5-(oxiran-2-yl)hexanoate.

Molecular Properties

Compound Name[2-hydroxy-1-methyl-4-(2-methyloxiran-2-yl)cyclohexyl] 2,2,5-trimethyl-5-(oxiran-2-yl)hexanoate
PubChem CID129195565
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name[2-hydroxy-1-methyl-4-(2-methyloxiran-2-yl)cyclohexyl] 2,2,5-trimethyl-5-(oxiran-2-yl)hexanoate
SMILESCC(C)(CCC(C)(C)C1CO1)C(=O)OC1(C)CCC(C2(C)CO2)CC1O
InChIInChI=1S/C21H36O5/c1-18(2,16-12-24-16)9-10-19(3,4)17(23)26-20(5)8-7-14(11-15(20)22)21(6)13-25-21/h14-16,22H,7-13H2,1-6H3
InChIKeyJIOAQEBUIOXVBP-UHFFFAOYSA-N
XLogP3.47
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-2-methoxy-2-methyl-5-(2-methyloxiran-2-yl)cyclohexyl] propanoate
CID 155761544
(1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol
CID 101389805
(2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate
CID 159689177
[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
CID 11062866
(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl) 2,2-dimethylbutanoate
CID 159484078
[(1R,2R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-2-hydroxy-1-methylcyclohexyl] acetate
CID 10904731
(2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate
CID 54433697
1-methyl-2-oxabicyclo[2.2.0]hexane
CID 119098021
(1R,2R)-7,7-dimethyl-1-(sulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 131173336
[(1S,2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate
CID 59038763
[(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate
CID 59923297
(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2,5,5-tetramethylhept-6-enoate
CID 145323807

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-1-methyl-4-(2-methyloxiran-2-yl)cyclohexyl] 2,2,5-trimethyl-5-(oxiran-2-yl)hexanoate?
The IUPAC name of [2-hydroxy-1-methyl-4-(2-methyloxiran-2-yl)cyclohexyl] 2,2,5-trimethyl-5-(oxiran-2-yl)hexanoate (CID 129195565) is [2-hydroxy-1-methyl-4-(2-methyloxiran-2-yl)cyclohexyl] 2,2,5-trimethyl-5-(oxiran-2-yl)hexanoate.
What is the SMILES notation for [2-hydroxy-1-methyl-4-(2-methyloxiran-2-yl)cyclohexyl] 2,2,5-trimethyl-5-(oxiran-2-yl)hexanoate?
The canonical SMILES for [2-hydroxy-1-methyl-4-(2-methyloxiran-2-yl)cyclohexyl] 2,2,5-trimethyl-5-(oxiran-2-yl)hexanoate is CC(C)(CCC(C)(C)C1CO1)C(=O)OC1(C)CCC(C2(C)CO2)CC1O.
What is the InChIKey of [2-hydroxy-1-methyl-4-(2-methyloxiran-2-yl)cyclohexyl] 2,2,5-trimethyl-5-(oxiran-2-yl)hexanoate?
The InChIKey is JIOAQEBUIOXVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5/c1-18(2,16-12-24-16)9-10-19(3,4)17(23)26-20(5)8-7-14(11-15(20)22)21(6)13-25-21/h14-16,22H,7-13H2,1-6H3.
What are the key properties of [2-hydroxy-1-methyl-4-(2-methyloxiran-2-yl)cyclohexyl] 2,2,5-trimethyl-5-(oxiran-2-yl)hexanoate?
[2-hydroxy-1-methyl-4-(2-methyloxiran-2-yl)cyclohexyl] 2,2,5-trimethyl-5-(oxiran-2-yl)hexanoate has a molecular weight of 368.51 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-1-methyl-4-(2-methyloxiran-2-yl)cyclohexyl] 2,2,5-trimethyl-5-(oxiran-2-yl)hexanoate is sourced from PubChem (CID 129195565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).