ethyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate;ethyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate

C28H44O8 — CID 160838379

IUPACethyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate;ethyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate
SMILESCCOC(=O)[C@@H](CC=O)[C@@H]1CCO[C@@H](C2CC2)C1.CCOC(=O)[C@@H](CC=O)[C@@H]1CCO[C@H](C2CC2)C1
InChIInChI=1S/2C14H22O4/c2*1-2-17-14(16)12(5-7-15)11-6-8-18-13(9-11)10-3-4-10/h2*7,10-13H,2-6,8-9H2,1H3/t11-,12+,13+;11-,12+,13-/m11/s1
InChIKeySHRVPPAYXPXBNQ-FKLXTMHSSA-N
MW508.65 g/mol
LogP3.92
Rot. Bonds12

About ethyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate;ethyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate

ethyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate;ethyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate (PubChem CID 160838379) has the molecular formula C28H44O8 and a molecular weight of 508.65 g/mol. Its IUPAC name is ethyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate;ethyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate;ethyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate
PubChem CID160838379
Molecular FormulaC28H44O8
Molecular Weight508.65 g/mol
Exact Mass508.30
IUPAC Nameethyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate;ethyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate
SMILESCCOC(=O)[C@@H](CC=O)[C@@H]1CCO[C@@H](C2CC2)C1.CCOC(=O)[C@@H](CC=O)[C@@H]1CCO[C@H](C2CC2)C1
InChIInChI=1S/2C14H22O4/c2*1-2-17-14(16)12(5-7-15)11-6-8-18-13(9-11)10-3-4-10/h2*7,10-13H,2-6,8-9H2,1H3/t11-,12+,13+;11-,12+,13-/m11/s1
InChIKeySHRVPPAYXPXBNQ-FKLXTMHSSA-N
XLogP3.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate;ethyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate;ethyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate?
The IUPAC name of ethyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate;ethyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate (CID 160838379) is ethyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate;ethyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate;ethyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate;ethyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate is CCOC(=O)[C@@H](CC=O)[C@@H]1CCO[C@@H](C2CC2)C1.CCOC(=O)[C@@H](CC=O)[C@@H]1CCO[C@H](C2CC2)C1.
What is the InChIKey of ethyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate;ethyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate?
The InChIKey is SHRVPPAYXPXBNQ-FKLXTMHSSA-N. The full InChI is InChI=1S/2C14H22O4/c2*1-2-17-14(16)12(5-7-15)11-6-8-18-13(9-11)10-3-4-10/h2*7,10-13H,2-6,8-9H2,1H3/t11-,12+,13+;11-,12+,13-/m11/s1.
What are the key properties of ethyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate;ethyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate?
ethyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate;ethyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate has a molecular weight of 508.65 g/mol, XLogP of 3.92, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2S,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate;ethyl (2S)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate is sourced from PubChem (CID 160838379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).