methyl (2S)-2-cyclohexyl-2-[(2R,3S)-3-phenylselanyloxolan-2-yl]oxyacetate

C19H26O4Se — CID 12025659

IUPACmethyl (2S)-2-cyclohexyl-2-[(2R,3S)-3-phenylselanyloxolan-2-yl]oxyacetate
SMILESCOC(=O)[C@@H](O[C@H]1OCC[C@@H]1[Se]c1ccccc1)C1CCCCC1
InChIInChI=1S/C19H26O4Se/c1-21-18(20)17(14-8-4-2-5-9-14)23-19-16(12-13-22-19)24-15-10-6-3-7-11-15/h3,6-7,10-11,14,16-17,19H,2,4-5,8-9,12-13H2,1H3/t16-,17-,19+/m0/s1
InChIKeyIMXBQOMPJAZBKI-JENIJYKNSA-N
MW397.37 g/mol
LogP2.69
Rot. Bonds6

About methyl (2S)-2-cyclohexyl-2-[(2R,3S)-3-phenylselanyloxolan-2-yl]oxyacetate

methyl (2S)-2-cyclohexyl-2-[(2R,3S)-3-phenylselanyloxolan-2-yl]oxyacetate (PubChem CID 12025659) has the molecular formula C19H26O4Se and a molecular weight of 397.37 g/mol. Its IUPAC name is methyl (2S)-2-cyclohexyl-2-[(2R,3S)-3-phenylselanyloxolan-2-yl]oxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-cyclohexyl-2-[(2R,3S)-3-phenylselanyloxolan-2-yl]oxyacetate
PubChem CID12025659
Molecular FormulaC19H26O4Se
Molecular Weight397.37 g/mol
Exact Mass398.10
IUPAC Namemethyl (2S)-2-cyclohexyl-2-[(2R,3S)-3-phenylselanyloxolan-2-yl]oxyacetate
SMILESCOC(=O)[C@@H](O[C@H]1OCC[C@@H]1[Se]c1ccccc1)C1CCCCC1
InChIInChI=1S/C19H26O4Se/c1-21-18(20)17(14-8-4-2-5-9-14)23-19-16(12-13-22-19)24-15-10-6-3-7-11-15/h3,6-7,10-11,14,16-17,19H,2,4-5,8-9,12-13H2,1H3/t16-,17-,19+/m0/s1
InChIKeyIMXBQOMPJAZBKI-JENIJYKNSA-N
XLogP2.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxy-2-cyclohexylacetate
CID 12026303
methyl 2-amino-3-cyclohexyl-3-phenylpropanoate;hydrochloride
CID 175237922
methyl (2S)-2-acetyloxy-2-cyclohexylacetate
CID 101044598
methyl (2R)-2-cyclohexyloxy-2-phenylacetate
CID 45114259
methyl 2-(cyclohexylamino)-2-phenylacetate
CID 3755192
benzyl N-[(1R,2S)-2-phenylselanylcyclohexyl]carbamate
CID 10834125
methyl 2-methoxy-2-(10-phenylselanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)acetate
CID 85350797
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
methyl 3-(cyclopentylamino)-2-phenylpropanoate
CID 64565196
(3R)-4,4-dimethyl-3-[(2R,3S)-3-phenylselanyloxan-2-yl]oxyoxolan-2-one
CID 12025665
dimethyl 2-cyclohexylpropanedioate
CID 2793740
phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate
CID 72790163

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyclohexyl-2-[(2R,3S)-3-phenylselanyloxolan-2-yl]oxyacetate?
The IUPAC name of methyl (2S)-2-cyclohexyl-2-[(2R,3S)-3-phenylselanyloxolan-2-yl]oxyacetate (CID 12025659) is methyl (2S)-2-cyclohexyl-2-[(2R,3S)-3-phenylselanyloxolan-2-yl]oxyacetate.
What is the SMILES notation for methyl (2S)-2-cyclohexyl-2-[(2R,3S)-3-phenylselanyloxolan-2-yl]oxyacetate?
The canonical SMILES for methyl (2S)-2-cyclohexyl-2-[(2R,3S)-3-phenylselanyloxolan-2-yl]oxyacetate is COC(=O)[C@@H](O[C@H]1OCC[C@@H]1[Se]c1ccccc1)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-cyclohexyl-2-[(2R,3S)-3-phenylselanyloxolan-2-yl]oxyacetate?
The InChIKey is IMXBQOMPJAZBKI-JENIJYKNSA-N. The full InChI is InChI=1S/C19H26O4Se/c1-21-18(20)17(14-8-4-2-5-9-14)23-19-16(12-13-22-19)24-15-10-6-3-7-11-15/h3,6-7,10-11,14,16-17,19H,2,4-5,8-9,12-13H2,1H3/t16-,17-,19+/m0/s1.
What are the key properties of methyl (2S)-2-cyclohexyl-2-[(2R,3S)-3-phenylselanyloxolan-2-yl]oxyacetate?
methyl (2S)-2-cyclohexyl-2-[(2R,3S)-3-phenylselanyloxolan-2-yl]oxyacetate has a molecular weight of 397.37 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyclohexyl-2-[(2R,3S)-3-phenylselanyloxolan-2-yl]oxyacetate is sourced from PubChem (CID 12025659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).