Se-phenyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboselenoate

C15H16OSe — CID 15424473

IUPACSe-phenyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboselenoate
SMILESC[C@H]1[C@H](C(=O)[Se]c2ccccc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H16OSe/c1-10-11-7-8-12(9-11)14(10)15(16)17-13-5-3-2-4-6-13/h2-8,10-12,14H,9H2,1H3/t10-,11+,12-,14+/m1/s1
InChIKeyCBOLZDYWKURSKW-CZXHOFHRSA-N
MW291.25 g/mol
LogP2.00
Rot. Bonds3

About Se-phenyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboselenoate

Se-phenyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboselenoate (PubChem CID 15424473) has the molecular formula C15H16OSe and a molecular weight of 291.25 g/mol. Its IUPAC name is Se-phenyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboselenoate.

Molecular Properties

Compound NameSe-phenyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboselenoate
PubChem CID15424473
Molecular FormulaC15H16OSe
Molecular Weight291.25 g/mol
Exact Mass292.04
IUPAC NameSe-phenyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboselenoate
SMILESC[C@H]1[C@H](C(=O)[Se]c2ccccc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H16OSe/c1-10-11-7-8-12(9-11)14(10)15(16)17-13-5-3-2-4-6-13/h2-8,10-12,14H,9H2,1H3/t10-,11+,12-,14+/m1/s1
InChIKeyCBOLZDYWKURSKW-CZXHOFHRSA-N
XLogP2.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
(1R,2R,3S,4S)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 102059311
N,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 89110472
[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767
amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 89472520
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 68970816
(1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 101191099
1-[(1R,2S,3R,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylethanone
CID 10777333
(4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11069733
1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130402735
1-[(2R,3R)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130765247

Frequently Asked Questions

What is the IUPAC name of Se-phenyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboselenoate?
The IUPAC name of Se-phenyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboselenoate (CID 15424473) is Se-phenyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboselenoate.
What is the SMILES notation for Se-phenyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboselenoate?
The canonical SMILES for Se-phenyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboselenoate is C[C@H]1[C@H](C(=O)[Se]c2ccccc2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of Se-phenyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboselenoate?
The InChIKey is CBOLZDYWKURSKW-CZXHOFHRSA-N. The full InChI is InChI=1S/C15H16OSe/c1-10-11-7-8-12(9-11)14(10)15(16)17-13-5-3-2-4-6-13/h2-8,10-12,14H,9H2,1H3/t10-,11+,12-,14+/m1/s1.
What are the key properties of Se-phenyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboselenoate?
Se-phenyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboselenoate has a molecular weight of 291.25 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Se-phenyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboselenoate is sourced from PubChem (CID 15424473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).