3-[(1R,5R)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]propanal

C11H13IO3 — CID 12958419

IUPAC3-[(1R,5R)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]propanal
SMILESC[C@]12CC=C[C@](CCC=O)(C(=O)O1)C2I
InChIInChI=1S/C11H13IO3/c1-10-4-2-5-11(8(10)12,6-3-7-13)9(14)15-10/h2,5,7-8H,3-4,6H2,1H3/t8?,10-,11-/m1/s1
InChIKeyIVOJZGXWRKKMBJ-GUJYYOPSSA-N
MW320.13 g/mol
LogP2.03
Rot. Bonds3

About 3-[(1R,5R)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]propanal

3-[(1R,5R)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]propanal (PubChem CID 12958419) has the molecular formula C11H13IO3 and a molecular weight of 320.13 g/mol. Its IUPAC name is 3-[(1R,5R)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]propanal.

Molecular Properties

Compound Name3-[(1R,5R)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]propanal
PubChem CID12958419
Molecular FormulaC11H13IO3
Molecular Weight320.13 g/mol
Exact Mass319.99
IUPAC Name3-[(1R,5R)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]propanal
SMILESC[C@]12CC=C[C@](CCC=O)(C(=O)O1)C2I
InChIInChI=1S/C11H13IO3/c1-10-4-2-5-11(8(10)12,6-3-7-13)9(14)15-10/h2,5,7-8H,3-4,6H2,1H3/t8?,10-,11-/m1/s1
InChIKeyIVOJZGXWRKKMBJ-GUJYYOPSSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5R)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]propanal?
The IUPAC name of 3-[(1R,5R)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]propanal (CID 12958419) is 3-[(1R,5R)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]propanal.
What is the SMILES notation for 3-[(1R,5R)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]propanal?
The canonical SMILES for 3-[(1R,5R)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]propanal is C[C@]12CC=C[C@](CCC=O)(C(=O)O1)C2I.
What is the InChIKey of 3-[(1R,5R)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]propanal?
The InChIKey is IVOJZGXWRKKMBJ-GUJYYOPSSA-N. The full InChI is InChI=1S/C11H13IO3/c1-10-4-2-5-11(8(10)12,6-3-7-13)9(14)15-10/h2,5,7-8H,3-4,6H2,1H3/t8?,10-,11-/m1/s1.
What are the key properties of 3-[(1R,5R)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]propanal?
3-[(1R,5R)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]propanal has a molecular weight of 320.13 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5R)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]propanal is sourced from PubChem (CID 12958419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).