2-[[(2R,3S)-3-formyl-5-oxooxolan-2-yl]methyl]prop-2-enyl acetate

C11H14O5 — CID 101135629

IUPAC2-[[(2R,3S)-3-formyl-5-oxooxolan-2-yl]methyl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)C[C@H]1OC(=O)C[C@@H]1C=O
InChIInChI=1S/C11H14O5/c1-7(6-15-8(2)13)3-10-9(5-12)4-11(14)16-10/h5,9-10H,1,3-4,6H2,2H3/t9-,10-/m1/s1
InChIKeyVWGSIRGMLKEIGD-NXEZZACHSA-N
MW226.23 g/mol
LogP0.63
Rot. Bonds5

About 2-[[(2R,3S)-3-formyl-5-oxooxolan-2-yl]methyl]prop-2-enyl acetate

2-[[(2R,3S)-3-formyl-5-oxooxolan-2-yl]methyl]prop-2-enyl acetate (PubChem CID 101135629) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-[[(2R,3S)-3-formyl-5-oxooxolan-2-yl]methyl]prop-2-enyl acetate.

Molecular Properties

Compound Name2-[[(2R,3S)-3-formyl-5-oxooxolan-2-yl]methyl]prop-2-enyl acetate
PubChem CID101135629
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name2-[[(2R,3S)-3-formyl-5-oxooxolan-2-yl]methyl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)C[C@H]1OC(=O)C[C@@H]1C=O
InChIInChI=1S/C11H14O5/c1-7(6-15-8(2)13)3-10-9(5-12)4-11(14)16-10/h5,9-10H,1,3-4,6H2,2H3/t9-,10-/m1/s1
InChIKeyVWGSIRGMLKEIGD-NXEZZACHSA-N
XLogP0.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(2R,3S)-3-formyl-5-oxooxolan-2-yl]methyl]prop-2-enyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate
CID 100952681
2-[(2S,3S)-2-(iodomethyl)-5-oxooxolan-3-yl]ethyl acetate
CID 56957630
[3-(1,3-dioxolan-2-yl)-5-oxooxolan-2-yl]methyl acetate
CID 20816435
[2-(3-methylidenecyclobutyl)-2-oxoethyl] acetate
CID 167731073
(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl)methyl acetate
CID 74025048
[(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
CID 23239991
[(3aR,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
CID 14184165
[(3aR,4R,5R,6aS)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
CID 11184409
[(4R,5R,6aS)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 88877974
[(2R,3R,4R,4aS,8aR)-3,4-diacetyloxy-6-oxo-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]methyl acetate
CID 132565621
2-(2-methylprop-2-enoyloxy)ethyl (2R)-4-oxooxetane-2-carboxylate
CID 101158451
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxan-2-yl]methyl acetate
CID 11290867

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S)-3-formyl-5-oxooxolan-2-yl]methyl]prop-2-enyl acetate?
The IUPAC name of 2-[[(2R,3S)-3-formyl-5-oxooxolan-2-yl]methyl]prop-2-enyl acetate (CID 101135629) is 2-[[(2R,3S)-3-formyl-5-oxooxolan-2-yl]methyl]prop-2-enyl acetate.
What is the SMILES notation for 2-[[(2R,3S)-3-formyl-5-oxooxolan-2-yl]methyl]prop-2-enyl acetate?
The canonical SMILES for 2-[[(2R,3S)-3-formyl-5-oxooxolan-2-yl]methyl]prop-2-enyl acetate is C=C(COC(C)=O)C[C@H]1OC(=O)C[C@@H]1C=O.
What is the InChIKey of 2-[[(2R,3S)-3-formyl-5-oxooxolan-2-yl]methyl]prop-2-enyl acetate?
The InChIKey is VWGSIRGMLKEIGD-NXEZZACHSA-N. The full InChI is InChI=1S/C11H14O5/c1-7(6-15-8(2)13)3-10-9(5-12)4-11(14)16-10/h5,9-10H,1,3-4,6H2,2H3/t9-,10-/m1/s1.
What are the key properties of 2-[[(2R,3S)-3-formyl-5-oxooxolan-2-yl]methyl]prop-2-enyl acetate?
2-[[(2R,3S)-3-formyl-5-oxooxolan-2-yl]methyl]prop-2-enyl acetate has a molecular weight of 226.23 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S)-3-formyl-5-oxooxolan-2-yl]methyl]prop-2-enyl acetate is sourced from PubChem (CID 101135629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).