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

C9H9BrO3 — CID 15669178

IUPAC(1S,4R,5R)-4-bromo-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
SMILESC[C@]1(C=O)C[C@H]2C=C[C@]1(Br)C(=O)O2
InChIInChI=1S/C9H9BrO3/c1-8(5-11)4-6-2-3-9(8,10)7(12)13-6/h2-3,5-6H,4H2,1H3/t6-,8-,9+/m1/s1
InChIKeyPITGKNIVEFDIJA-VDAHYXPESA-N
MW245.07 g/mol
LogP1.21
Rot. Bonds1

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

(1S,4R,5R)-4-bromo-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde (PubChem CID 15669178) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is (1S,4R,5R)-4-bromo-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde.

Molecular Properties

Compound Name(1S,4R,5R)-4-bromo-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
PubChem CID15669178
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name(1S,4R,5R)-4-bromo-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
SMILESC[C@]1(C=O)C[C@H]2C=C[C@]1(Br)C(=O)O2
InChIInChI=1S/C9H9BrO3/c1-8(5-11)4-6-2-3-9(8,10)7(12)13-6/h2-3,5-6H,4H2,1H3/t6-,8-,9+/m1/s1
InChIKeyPITGKNIVEFDIJA-VDAHYXPESA-N
XLogP1.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 51.21
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,4S,5S)-4-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
CID 134891923
(1S,4R,5R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
CID 134923190
(1R,7S)-6-oxa-4-azatricyclo[5.2.1.01,4]dec-8-en-5-one
CID 25158909
(4S,5S)-5-chloro-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile
CID 134857213
4-methyl-2-oxo-3a,6a-dihydro-3H-cyclopenta[b]furan-4-carbaldehyde
CID 130035110
(1R)-4-bromo-8-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 134866742
(3R)-3-methyl-2-oxooxolane-3-carbaldehyde
CID 95003018
5-bromo-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2H-pyran-6-one
CID 71050942
(1S,6R,9R,12S)-10-oxatetracyclo[7.3.1.01,6.06,12]tridec-7-en-11-one
CID 98162410
(1S,4R,5S)-8-bromo-4-hydroxy-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonitrile
CID 177486043
(4'R,5'S)-4'-methyl-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one
CID 11970095
(3S)-3-bromo-3-methyloxolan-2-one
CID 15939456

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-4-bromo-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde?
The IUPAC name of (1S,4R,5R)-4-bromo-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde (CID 15669178) is (1S,4R,5R)-4-bromo-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde.
What is the SMILES notation for (1S,4R,5R)-4-bromo-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde?
The canonical SMILES for (1S,4R,5R)-4-bromo-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde is C[C@]1(C=O)C[C@H]2C=C[C@]1(Br)C(=O)O2.
What is the InChIKey of (1S,4R,5R)-4-bromo-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde?
The InChIKey is PITGKNIVEFDIJA-VDAHYXPESA-N. The full InChI is InChI=1S/C9H9BrO3/c1-8(5-11)4-6-2-3-9(8,10)7(12)13-6/h2-3,5-6H,4H2,1H3/t6-,8-,9+/m1/s1.
What are the key properties of (1S,4R,5R)-4-bromo-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde?
(1S,4R,5R)-4-bromo-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde has a molecular weight of 245.07 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-4-bromo-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde is sourced from PubChem (CID 15669178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).