ethyl (E)-3-[(2R,3S)-3-(1-ethoxy-2-iodoethoxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoate

C14H19IO6 — CID 11144039

IUPACethyl (E)-3-[(2R,3S)-3-(1-ethoxy-2-iodoethoxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1OC(=O)C=C[C@@H]1OC(CI)OCC
InChIInChI=1S/C14H19IO6/c1-3-18-12(16)7-5-10-11(6-8-13(17)20-10)21-14(9-15)19-4-2/h5-8,10-11,14H,3-4,9H2,1-2H3/b7-5+/t10-,11+,14?/m1/s1
InChIKeyTUNOFIMMTAOTBA-VSOGFVMUSA-N
MW410.20 g/mol
LogP1.77
Rot. Bonds8

About ethyl (E)-3-[(2R,3S)-3-(1-ethoxy-2-iodoethoxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoate

ethyl (E)-3-[(2R,3S)-3-(1-ethoxy-2-iodoethoxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoate (PubChem CID 11144039) has the molecular formula C14H19IO6 and a molecular weight of 410.20 g/mol. Its IUPAC name is ethyl (E)-3-[(2R,3S)-3-(1-ethoxy-2-iodoethoxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2R,3S)-3-(1-ethoxy-2-iodoethoxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoate
PubChem CID11144039
Molecular FormulaC14H19IO6
Molecular Weight410.20 g/mol
Exact Mass410.02
IUPAC Nameethyl (E)-3-[(2R,3S)-3-(1-ethoxy-2-iodoethoxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1OC(=O)C=C[C@@H]1OC(CI)OCC
InChIInChI=1S/C14H19IO6/c1-3-18-12(16)7-5-10-11(6-8-13(17)20-10)21-14(9-15)19-4-2/h5-8,10-11,14H,3-4,9H2,1-2H3/b7-5+/t10-,11+,14?/m1/s1
InChIKeyTUNOFIMMTAOTBA-VSOGFVMUSA-N
XLogP1.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.20
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[(2R,3S)-3-(1-ethoxy-2-iodoethoxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoate 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

ethyl (E)-3-[(4R,5R)-5-methyl-2-oxo-1,3-dioxolan-4-yl]prop-2-enoate
CID 11063436
ethyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate
CID 6156658
2-(diethoxymethyl)-2H-furan-5-one
CID 10559449
[(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate
CID 10058507
ethyl (E)-3-[(4R,5R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10913537
ethyl (E)-3-[(2S,3R)-3-ethyloxiran-2-yl]prop-2-enoate
CID 132515341
ethyl (E)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enoate
CID 52916277
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 3-(4-hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoate
CID 57152833
ethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate
CID 102171774
ethyl (Z)-4,4-diethoxybut-2-enoate
CID 5355975
ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11458791

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2R,3S)-3-(1-ethoxy-2-iodoethoxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2R,3S)-3-(1-ethoxy-2-iodoethoxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoate (CID 11144039) is ethyl (E)-3-[(2R,3S)-3-(1-ethoxy-2-iodoethoxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2R,3S)-3-(1-ethoxy-2-iodoethoxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2R,3S)-3-(1-ethoxy-2-iodoethoxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1OC(=O)C=C[C@@H]1OC(CI)OCC.
What is the InChIKey of ethyl (E)-3-[(2R,3S)-3-(1-ethoxy-2-iodoethoxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoate?
The InChIKey is TUNOFIMMTAOTBA-VSOGFVMUSA-N. The full InChI is InChI=1S/C14H19IO6/c1-3-18-12(16)7-5-10-11(6-8-13(17)20-10)21-14(9-15)19-4-2/h5-8,10-11,14H,3-4,9H2,1-2H3/b7-5+/t10-,11+,14?/m1/s1.
What are the key properties of ethyl (E)-3-[(2R,3S)-3-(1-ethoxy-2-iodoethoxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoate?
ethyl (E)-3-[(2R,3S)-3-(1-ethoxy-2-iodoethoxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoate has a molecular weight of 410.20 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2R,3S)-3-(1-ethoxy-2-iodoethoxy)-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoate is sourced from PubChem (CID 11144039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).