2-[(2S)-1-cyclohexylpropan-2-yl]oxy-1-[(2S)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]ethanone

C16H28O4 — CID 142937425

IUPAC2-[(2S)-1-cyclohexylpropan-2-yl]oxy-1-[(2S)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]ethanone
SMILESC[C@@H](CC1CCCCC1)OCC(=O)[C@@]1(C(C)(C)O)CO1
InChIInChI=1S/C16H28O4/c1-12(9-13-7-5-4-6-8-13)19-10-14(17)16(11-20-16)15(2,3)18/h12-13,18H,4-11H2,1-3H3/t12-,16+/m0/s1
InChIKeyGMBJCGLVPAVEQQ-BLLLJJGKSA-N
MW284.40 g/mol
LogP2.47
Rot. Bonds7

About 2-[(2S)-1-cyclohexylpropan-2-yl]oxy-1-[(2S)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]ethanone

2-[(2S)-1-cyclohexylpropan-2-yl]oxy-1-[(2S)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]ethanone (PubChem CID 142937425) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[(2S)-1-cyclohexylpropan-2-yl]oxy-1-[(2S)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]ethanone.

Molecular Properties

Compound Name2-[(2S)-1-cyclohexylpropan-2-yl]oxy-1-[(2S)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]ethanone
PubChem CID142937425
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name2-[(2S)-1-cyclohexylpropan-2-yl]oxy-1-[(2S)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]ethanone
SMILESC[C@@H](CC1CCCCC1)OCC(=O)[C@@]1(C(C)(C)O)CO1
InChIInChI=1S/C16H28O4/c1-12(9-13-7-5-4-6-8-13)19-10-14(17)16(11-20-16)15(2,3)18/h12-13,18H,4-11H2,1-3H3/t12-,16+/m0/s1
InChIKeyGMBJCGLVPAVEQQ-BLLLJJGKSA-N
XLogP2.47
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-cyclododecylpropan-2-yl] acetate
CID 7452366
2-ethoxypropylcyclohexane
CID 57126788
1-cyclohexylpropan-2-yloxymethoxysilane
CID 173032033
methyl 2-(cyclohexylmethyl)-3-hydroxy-3-methylbutanoate
CID 164683725
(2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 154154666
(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
CID 22877220
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
(2S)-N-(cyclohexylmethyl)-2-methyloxirane-2-carboxamide
CID 166779998
3-amino-4-cyclohexylbutan-2-one
CID 20668322
(2R)-2-amino-1-cyclohexyl-4,4-dimethylpentan-3-one
CID 121368311
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
(2R)-2-[tert-butyl(methyl)amino]-1-cyclohexyl-4,4-dimethylpentan-3-one
CID 138500128

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-cyclohexylpropan-2-yl]oxy-1-[(2S)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]ethanone?
The IUPAC name of 2-[(2S)-1-cyclohexylpropan-2-yl]oxy-1-[(2S)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]ethanone (CID 142937425) is 2-[(2S)-1-cyclohexylpropan-2-yl]oxy-1-[(2S)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]ethanone.
What is the SMILES notation for 2-[(2S)-1-cyclohexylpropan-2-yl]oxy-1-[(2S)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]ethanone?
The canonical SMILES for 2-[(2S)-1-cyclohexylpropan-2-yl]oxy-1-[(2S)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]ethanone is C[C@@H](CC1CCCCC1)OCC(=O)[C@@]1(C(C)(C)O)CO1.
What is the InChIKey of 2-[(2S)-1-cyclohexylpropan-2-yl]oxy-1-[(2S)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]ethanone?
The InChIKey is GMBJCGLVPAVEQQ-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H28O4/c1-12(9-13-7-5-4-6-8-13)19-10-14(17)16(11-20-16)15(2,3)18/h12-13,18H,4-11H2,1-3H3/t12-,16+/m0/s1.
What are the key properties of 2-[(2S)-1-cyclohexylpropan-2-yl]oxy-1-[(2S)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]ethanone?
2-[(2S)-1-cyclohexylpropan-2-yl]oxy-1-[(2S)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]ethanone has a molecular weight of 284.40 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-cyclohexylpropan-2-yl]oxy-1-[(2S)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]ethanone is sourced from PubChem (CID 142937425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).