methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate

C11H16O4 — CID 11009241

IUPACmethyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@H](CC(C)=O)OC1
InChIInChI=1S/C11H16O4/c1-8(12)5-10-4-3-9(7-15-10)6-11(13)14-2/h3-4,9-10H,5-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyAPXPCYOWFRNXEX-VHSXEESVSA-N
MW212.24 g/mol
LogP1.10
Rot. Bonds4

About methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate

methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate (PubChem CID 11009241) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate
PubChem CID11009241
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@H](CC(C)=O)OC1
InChIInChI=1S/C11H16O4/c1-8(12)5-10-4-3-9(7-15-10)6-11(13)14-2/h3-4,9-10H,5-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyAPXPCYOWFRNXEX-VHSXEESVSA-N
XLogP1.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate (CID 11009241) is methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate is COC(=O)C[C@@H]1C=C[C@H](CC(C)=O)OC1.
What is the InChIKey of methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate?
The InChIKey is APXPCYOWFRNXEX-VHSXEESVSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(12)5-10-4-3-9(7-15-10)6-11(13)14-2/h3-4,9-10H,5-7H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate?
methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate has a molecular weight of 212.24 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate is sourced from PubChem (CID 11009241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).