methyl 2-[(2S,6R)-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetate

C13H20O4 — CID 135038362

IUPACmethyl 2-[(2S,6R)-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetate
SMILESC/C=C/C(=O)C[C@H]1CCC[C@@H](CC(=O)OC)O1
InChIInChI=1S/C13H20O4/c1-3-5-10(14)8-11-6-4-7-12(17-11)9-13(15)16-2/h3,5,11-12H,4,6-9H2,1-2H3/b5-3+/t11-,12+/m1/s1
InChIKeyGSCRGYOCRJWXBS-CHULQOHASA-N
MW240.30 g/mol
LogP2.02
Rot. Bonds5

About methyl 2-[(2S,6R)-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetate

methyl 2-[(2S,6R)-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetate (PubChem CID 135038362) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 2-[(2S,6R)-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,6R)-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetate
PubChem CID135038362
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl 2-[(2S,6R)-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetate
SMILESC/C=C/C(=O)C[C@H]1CCC[C@@H](CC(=O)OC)O1
InChIInChI=1S/C13H20O4/c1-3-5-10(14)8-11-6-4-7-12(17-11)9-13(15)16-2/h3,5,11-12H,4,6-9H2,1-2H3/b5-3+/t11-,12+/m1/s1
InChIKeyGSCRGYOCRJWXBS-CHULQOHASA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,6R)-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,6R)-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetate (CID 135038362) is methyl 2-[(2S,6R)-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,6R)-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,6R)-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetate is C/C=C/C(=O)C[C@H]1CCC[C@@H](CC(=O)OC)O1.
What is the InChIKey of methyl 2-[(2S,6R)-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetate?
The InChIKey is GSCRGYOCRJWXBS-CHULQOHASA-N. The full InChI is InChI=1S/C13H20O4/c1-3-5-10(14)8-11-6-4-7-12(17-11)9-13(15)16-2/h3,5,11-12H,4,6-9H2,1-2H3/b5-3+/t11-,12+/m1/s1.
What are the key properties of methyl 2-[(2S,6R)-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetate?
methyl 2-[(2S,6R)-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetate has a molecular weight of 240.30 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,6R)-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetate is sourced from PubChem (CID 135038362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).