(2S)-2-[(2R,4S)-6-oxo-4-prop-2-enyloxan-2-yl]propanal

C11H16O3 — CID 102251695

IUPAC(2S)-2-[(2R,4S)-6-oxo-4-prop-2-enyloxan-2-yl]propanal
SMILESC=CC[C@@H]1CC(=O)O[C@@H](C(C)C=O)C1
InChIInChI=1S/C11H16O3/c1-3-4-9-5-10(8(2)7-12)14-11(13)6-9/h3,7-10H,1,4-6H2,2H3/t8?,9-,10+/m0/s1
InChIKeyMAGXLBGZXSITJJ-CBMCFHRWSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds4

About (2S)-2-[(2R,4S)-6-oxo-4-prop-2-enyloxan-2-yl]propanal

(2S)-2-[(2R,4S)-6-oxo-4-prop-2-enyloxan-2-yl]propanal (PubChem CID 102251695) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (2S)-2-[(2R,4S)-6-oxo-4-prop-2-enyloxan-2-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(2R,4S)-6-oxo-4-prop-2-enyloxan-2-yl]propanal
PubChem CID102251695
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(2S)-2-[(2R,4S)-6-oxo-4-prop-2-enyloxan-2-yl]propanal
SMILESC=CC[C@@H]1CC(=O)O[C@@H](C(C)C=O)C1
InChIInChI=1S/C11H16O3/c1-3-4-9-5-10(8(2)7-12)14-11(13)6-9/h3,7-10H,1,4-6H2,2H3/t8?,9-,10+/m0/s1
InChIKeyMAGXLBGZXSITJJ-CBMCFHRWSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-non-8-enyl-4-propyl-oxetan-2-one
CID 86576803
(2S,3R,6R)-2-hex-5-enyl-3,6-dimethyloxan-4-one
CID 9794332
2-[(2R,4S)-2-[(E,2R)-4-iodobut-3-en-2-yl]-6-oxooxan-4-yl]acetaldehyde
CID 11290214
3-Allyl-6-butyltetrahydro-pyrane-2,4-dione
CID 11344852
(3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one
CID 11481545
(4R,6R)-6-[(2R)-1-hydroxypropan-2-yl]-4-prop-2-enyloxan-2-one
CID 11858826
(2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanal
CID 13081515
3-Allyl-6-methyltetrahydro-pyrane-2,4-dione
CID 15470472
(4S,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one
CID 71503716
(4R,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one
CID 71503717
1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone
CID 101377745
(2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid
CID 101459009

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,4S)-6-oxo-4-prop-2-enyloxan-2-yl]propanal?
The IUPAC name of (2S)-2-[(2R,4S)-6-oxo-4-prop-2-enyloxan-2-yl]propanal (CID 102251695) is (2S)-2-[(2R,4S)-6-oxo-4-prop-2-enyloxan-2-yl]propanal.
What is the SMILES notation for (2S)-2-[(2R,4S)-6-oxo-4-prop-2-enyloxan-2-yl]propanal?
The canonical SMILES for (2S)-2-[(2R,4S)-6-oxo-4-prop-2-enyloxan-2-yl]propanal is C=CC[C@@H]1CC(=O)O[C@@H](C(C)C=O)C1.
What is the InChIKey of (2S)-2-[(2R,4S)-6-oxo-4-prop-2-enyloxan-2-yl]propanal?
The InChIKey is MAGXLBGZXSITJJ-CBMCFHRWSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-9-5-10(8(2)7-12)14-11(13)6-9/h3,7-10H,1,4-6H2,2H3/t8?,9-,10+/m0/s1.
What are the key properties of (2S)-2-[(2R,4S)-6-oxo-4-prop-2-enyloxan-2-yl]propanal?
(2S)-2-[(2R,4S)-6-oxo-4-prop-2-enyloxan-2-yl]propanal has a molecular weight of 196.25 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,4S)-6-oxo-4-prop-2-enyloxan-2-yl]propanal is sourced from PubChem (CID 102251695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).