ethyl (2S,3S)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]-2,3-dihydroxypropanoate

C13H22O5 — CID 139248482

IUPACethyl (2S,3S)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1C1CCCCC1
InChIInChI=1S/C13H22O5/c1-2-17-13(16)10(15)9(14)12-11(18-12)8-6-4-3-5-7-8/h8-12,14-15H,2-7H2,1H3/t9-,10-,11-,12-/m0/s1
InChIKeyLXCJAJWEPDYDLM-BJDJZHNGSA-N
MW258.31 g/mol
LogP0.62
Rot. Bonds5

About ethyl (2S,3S)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]-2,3-dihydroxypropanoate

ethyl (2S,3S)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]-2,3-dihydroxypropanoate (PubChem CID 139248482) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]-2,3-dihydroxypropanoate
PubChem CID139248482
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nameethyl (2S,3S)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1C1CCCCC1
InChIInChI=1S/C13H22O5/c1-2-17-13(16)10(15)9(14)12-11(18-12)8-6-4-3-5-7-8/h8-12,14-15H,2-7H2,1H3/t9-,10-,11-,12-/m0/s1
InChIKeyLXCJAJWEPDYDLM-BJDJZHNGSA-N
XLogP0.62
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]-2,3-dihydroxypropanoate?
The IUPAC name of ethyl (2S,3S)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]-2,3-dihydroxypropanoate (CID 139248482) is ethyl (2S,3S)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl (2S,3S)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl (2S,3S)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]-2,3-dihydroxypropanoate is CCOC(=O)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1C1CCCCC1.
What is the InChIKey of ethyl (2S,3S)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]-2,3-dihydroxypropanoate?
The InChIKey is LXCJAJWEPDYDLM-BJDJZHNGSA-N. The full InChI is InChI=1S/C13H22O5/c1-2-17-13(16)10(15)9(14)12-11(18-12)8-6-4-3-5-7-8/h8-12,14-15H,2-7H2,1H3/t9-,10-,11-,12-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]-2,3-dihydroxypropanoate?
ethyl (2S,3S)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]-2,3-dihydroxypropanoate has a molecular weight of 258.31 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 139248482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).