(1S,4R,8R)-4,6-dibromo-8-(2-iodophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one

C13H9Br2IO2 — CID 101273738

IUPAC(1S,4R,8R)-4,6-dibromo-8-(2-iodophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESO=C1O[C@H]2C[C@H](c3ccccc3I)[C@@]1(Br)C=C2Br
InChIInChI=1S/C13H9Br2IO2/c14-9-6-13(15)8(5-11(9)18-12(13)17)7-3-1-2-4-10(7)16/h1-4,6,8,11H,5H2/t8-,11+,13+/m1/s1
InChIKeyFAJKEQRRBPSTLR-WLTAIBSBSA-N
MW483.93 g/mol
LogP4.12
Rot. Bonds1

About (1S,4R,8R)-4,6-dibromo-8-(2-iodophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one

(1S,4R,8R)-4,6-dibromo-8-(2-iodophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 101273738) has the molecular formula C13H9Br2IO2 and a molecular weight of 483.93 g/mol. Its IUPAC name is (1S,4R,8R)-4,6-dibromo-8-(2-iodophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name(1S,4R,8R)-4,6-dibromo-8-(2-iodophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID101273738
Molecular FormulaC13H9Br2IO2
Molecular Weight483.93 g/mol
Exact Mass481.80
IUPAC Name(1S,4R,8R)-4,6-dibromo-8-(2-iodophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESO=C1O[C@H]2C[C@H](c3ccccc3I)[C@@]1(Br)C=C2Br
InChIInChI=1S/C13H9Br2IO2/c14-9-6-13(15)8(5-11(9)18-12(13)17)7-3-1-2-4-10(7)16/h1-4,6,8,11H,5H2/t8-,11+,13+/m1/s1
InChIKeyFAJKEQRRBPSTLR-WLTAIBSBSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,8S)-8-acetyl-4,6-dibromo-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 15530413
(6S)-6-(2-iodophenyl)-3,3,5,5-tetramethyloxane-2,4-dione
CID 1016627
3-(2-iodophenyl)oxetane
CID 73425043
4-(2-iodophenyl)-1,3-oxazolidin-2-one
CID 130156491
2-(2-iodophenyl)-3-phenyloxirane
CID 12728141
9,11-dioxatricyclo[6.3.2.02,7]trideca-2,4,6-trien-10-one
CID 175866594
(1R,9S)-11-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one
CID 98548263
4-(2-bromophenyl)-6-methyl-3-methylideneoxan-2-one
CID 134970968
2,2-diethyl-4-(2-iodophenyl)-1,3-dioxolane
CID 151760345
5-(2-bromophenyl)-1,3-oxazolidin-2-one
CID 82647013
(1S,8S,9R,16R,17R,18R,21S,23R,26S,27S)-21,23-dimethyl-20,24-dioxaoctacyclo[14.11.0.02,7.08,26.09,18.010,15.017,27.018,26]heptacosa-2,4,6,10,12,14-hexaene-19,25-dione
CID 139042014
2-(2-bromophenyl)-2,3-dihydropyran-6-one
CID 54756664

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-4,6-dibromo-8-(2-iodophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of (1S,4R,8R)-4,6-dibromo-8-(2-iodophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 101273738) is (1S,4R,8R)-4,6-dibromo-8-(2-iodophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for (1S,4R,8R)-4,6-dibromo-8-(2-iodophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for (1S,4R,8R)-4,6-dibromo-8-(2-iodophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one is O=C1O[C@H]2C[C@H](c3ccccc3I)[C@@]1(Br)C=C2Br.
What is the InChIKey of (1S,4R,8R)-4,6-dibromo-8-(2-iodophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is FAJKEQRRBPSTLR-WLTAIBSBSA-N. The full InChI is InChI=1S/C13H9Br2IO2/c14-9-6-13(15)8(5-11(9)18-12(13)17)7-3-1-2-4-10(7)16/h1-4,6,8,11H,5H2/t8-,11+,13+/m1/s1.
What are the key properties of (1S,4R,8R)-4,6-dibromo-8-(2-iodophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
(1S,4R,8R)-4,6-dibromo-8-(2-iodophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 483.93 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-4,6-dibromo-8-(2-iodophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 101273738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).