ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate

C15H18O4 — CID 15835903

IUPACethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate
SMILESCCOC(=O)CCCC(=O)[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C15H18O4/c1-2-18-13(17)10-6-9-12(16)15-14(19-15)11-7-4-3-5-8-11/h3-5,7-8,14-15H,2,6,9-10H2,1H3/t14-,15-/m1/s1
InChIKeyCVSNVOSIDXTBMI-HUUCEWRRSA-N
MW262.30 g/mol
LogP2.43
Rot. Bonds7

About ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate

ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate (PubChem CID 15835903) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate
PubChem CID15835903
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Nameethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate
SMILESCCOC(=O)CCCC(=O)[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C15H18O4/c1-2-18-13(17)10-6-9-12(16)15-14(19-15)11-7-4-3-5-8-11/h3-5,7-8,14-15H,2,6,9-10H2,1H3/t14-,15-/m1/s1
InChIKeyCVSNVOSIDXTBMI-HUUCEWRRSA-N
XLogP2.43
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate
CID 10590631
butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 10104867
ethyl 5-[(6R)-5-methyl-6-phenyl-3,6-dihydro-1,2-dioxin-3-yl]pentanoate
CID 177434994
ethyl 5-oxo-5-phenylsulfanylpentanoate
CID 15064894
ethyl 5-phenylhex-5-enoate
CID 146276439
diethyl hexanedioate
CID 160747628
ethyl 7,8-dioxo-8-phenyloctanoate
CID 102494315
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
ethyl 5-(benzylamino)pentanoate;hydrochloride
CID 6602878
ethyl 4-[(4R)-2-oxo-4-phenyloxathiazolidin-3-yl]butanoate
CID 153315857
diethyl icosanedioate
CID 5058538
ethyl 17-(2-aminophenyl)heptadecanoate
CID 21163280

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate?
The IUPAC name of ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate (CID 15835903) is ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate.
What is the SMILES notation for ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate?
The canonical SMILES for ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate is CCOC(=O)CCCC(=O)[C@H]1O[C@@H]1c1ccccc1.
What is the InChIKey of ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate?
The InChIKey is CVSNVOSIDXTBMI-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H18O4/c1-2-18-13(17)10-6-9-12(16)15-14(19-15)11-7-4-3-5-8-11/h3-5,7-8,14-15H,2,6,9-10H2,1H3/t14-,15-/m1/s1.
What are the key properties of ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate?
ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate has a molecular weight of 262.30 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate is sourced from PubChem (CID 15835903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).