methyl (1S,4S,5R)-8-iodo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate

C9H9IO4 — CID 11232067

IUPACmethyl (1S,4S,5R)-8-iodo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C=C(I)[C@@H]1C(=O)O2
InChIInChI=1S/C9H9IO4/c1-13-8(11)5-2-4-3-6(10)7(5)9(12)14-4/h3-5,7H,2H2,1H3/t4-,5+,7+/m0/s1
InChIKeyOVDFOKADCJNCPG-HBPOCXIASA-N
MW308.07 g/mol
LogP1.04
Rot. Bonds1

About methyl (1S,4S,5R)-8-iodo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate

methyl (1S,4S,5R)-8-iodo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate (PubChem CID 11232067) has the molecular formula C9H9IO4 and a molecular weight of 308.07 g/mol. Its IUPAC name is methyl (1S,4S,5R)-8-iodo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,5R)-8-iodo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
PubChem CID11232067
Molecular FormulaC9H9IO4
Molecular Weight308.07 g/mol
Exact Mass307.95
IUPAC Namemethyl (1S,4S,5R)-8-iodo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C=C(I)[C@@H]1C(=O)O2
InChIInChI=1S/C9H9IO4/c1-13-8(11)5-2-4-3-6(10)7(5)9(12)14-4/h3-5,7H,2H2,1H3/t4-,5+,7+/m0/s1
InChIKeyOVDFOKADCJNCPG-HBPOCXIASA-N
XLogP1.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.07
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,4S,5R)-8-iodo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate with MolForge

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Related Compounds

tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
CID 51012995
methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate
CID 163554708
methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 56605003
methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
CID 100989631
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
methyl (2R,4S)-4-amino-5-oxooxolane-2-carboxylate
CID 45082294
(1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 138633499
methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 14043053
cis-dimethyl (1R,2S)-4-methoxycyclopentane-1,2-dicarboxylate
CID 14489527
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,5R)-8-iodo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate?
The IUPAC name of methyl (1S,4S,5R)-8-iodo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate (CID 11232067) is methyl (1S,4S,5R)-8-iodo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate.
What is the SMILES notation for methyl (1S,4S,5R)-8-iodo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate?
The canonical SMILES for methyl (1S,4S,5R)-8-iodo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate is COC(=O)[C@@H]1C[C@H]2C=C(I)[C@@H]1C(=O)O2.
What is the InChIKey of methyl (1S,4S,5R)-8-iodo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate?
The InChIKey is OVDFOKADCJNCPG-HBPOCXIASA-N. The full InChI is InChI=1S/C9H9IO4/c1-13-8(11)5-2-4-3-6(10)7(5)9(12)14-4/h3-5,7H,2H2,1H3/t4-,5+,7+/m0/s1.
What are the key properties of methyl (1S,4S,5R)-8-iodo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate?
methyl (1S,4S,5R)-8-iodo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate has a molecular weight of 308.07 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,5R)-8-iodo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate is sourced from PubChem (CID 11232067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).