1-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]propan-2-one

C11H16O3 — CID 10997927

IUPAC1-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]propan-2-one
SMILESCC(=O)C[C@@H]1C=C[C@H](CC(C)=O)OC1
InChIInChI=1S/C11H16O3/c1-8(12)5-10-3-4-11(14-7-10)6-9(2)13/h3-4,10-11H,5-7H2,1-2H3/t10-,11+/m0/s1
InChIKeyBOBYMVURXFCXFY-WDEREUQCSA-N
MW196.25 g/mol
LogP1.52
Rot. Bonds4

About 1-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]propan-2-one

1-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]propan-2-one (PubChem CID 10997927) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]propan-2-one
PubChem CID10997927
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]propan-2-one
SMILESCC(=O)C[C@@H]1C=C[C@H](CC(C)=O)OC1
InChIInChI=1S/C11H16O3/c1-8(12)5-10-3-4-11(14-7-10)6-9(2)13/h3-4,10-11H,5-7H2,1-2H3/t10-,11+/m0/s1
InChIKeyBOBYMVURXFCXFY-WDEREUQCSA-N
XLogP1.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate
CID 11009241
5-Acetyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 12271757
1-[(1R, 2S)-2-Methoxycyclohex-3-en-1-yl]-propan-1-one
CID 57847649
1-[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 12271760
1-[(1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 12271761
1-[(1S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 101702134
[(2S,3S,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134882491
(1S,2S,4S,5R)-2,4-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134897836
1-[(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 134928048
[(2S,3R,6S)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134928855
[(2R,3R,6S)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134928856
1-[(2S,3S,5S)-2-methyl-5-(2-methylprop-1-enyl)oxolan-3-yl]ethanone
CID 134961213

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]propan-2-one?
The IUPAC name of 1-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]propan-2-one (CID 10997927) is 1-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]propan-2-one?
The canonical SMILES for 1-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]propan-2-one is CC(=O)C[C@@H]1C=C[C@H](CC(C)=O)OC1.
What is the InChIKey of 1-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]propan-2-one?
The InChIKey is BOBYMVURXFCXFY-WDEREUQCSA-N. The full InChI is InChI=1S/C11H16O3/c1-8(12)5-10-3-4-11(14-7-10)6-9(2)13/h3-4,10-11H,5-7H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of 1-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]propan-2-one?
1-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]propan-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]propan-2-one is sourced from PubChem (CID 10997927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).