(1S,2S,5S,6S)-1-phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one

C15H14O2Se — CID 139050592

IUPAC(1S,2S,5S,6S)-1-phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
SMILESO=C1[C@H]2CC[C@@H]1[C@@]1([Se]c3ccccc3)C=C[C@@H]2O1
InChIInChI=1S/C15H14O2Se/c16-14-11-6-7-12(14)15(9-8-13(11)17-15)18-10-4-2-1-3-5-10/h1-5,8-9,11-13H,6-7H2/t11-,12-,13-,15-/m0/s1
InChIKeyKYRBBKLHVXDMFB-ABHRYQDASA-N
MW305.23 g/mol
LogP1.28
Rot. Bonds2

About (1S,2S,5S,6S)-1-phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one

(1S,2S,5S,6S)-1-phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one (PubChem CID 139050592) has the molecular formula C15H14O2Se and a molecular weight of 305.23 g/mol. Its IUPAC name is (1S,2S,5S,6S)-1-phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one.

Molecular Properties

Compound Name(1S,2S,5S,6S)-1-phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
PubChem CID139050592
Molecular FormulaC15H14O2Se
Molecular Weight305.23 g/mol
Exact Mass306.02
IUPAC Name(1S,2S,5S,6S)-1-phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
SMILESO=C1[C@H]2CC[C@@H]1[C@@]1([Se]c3ccccc3)C=C[C@@H]2O1
InChIInChI=1S/C15H14O2Se/c16-14-11-6-7-12(14)15(9-8-13(11)17-15)18-10-4-2-1-3-5-10/h1-5,8-9,11-13H,6-7H2/t11-,12-,13-,15-/m0/s1
InChIKeyKYRBBKLHVXDMFB-ABHRYQDASA-N
XLogP1.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,6S)-1-phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one with MolForge

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Related Compounds

(1S,5R)-6-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100951712
(1R,5R)-2-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134888045
1-Phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 138969227
1-Phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 138969665
(1S,2S,3R,5R,6R)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 139040041
(1R,2R,3S,4S,5S,6S)-2,5-dimethyl-3,4-diphenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 139123721
(1R,5S,7R)-7-[(E)-2-phenylethenyl]-6-oxabicyclo[3.2.1]octan-2-one
CID 168345372
(1R,2R,3S,5S,6S)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 11391163
2-Phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12388263
6-Phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 13182342
(1S,2R,4S,5R)-2-benzyl-4-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101485601
1-(Phenylmethoxymethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 177515870

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S)-1-phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The IUPAC name of (1S,2S,5S,6S)-1-phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one (CID 139050592) is (1S,2S,5S,6S)-1-phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one.
What is the SMILES notation for (1S,2S,5S,6S)-1-phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The canonical SMILES for (1S,2S,5S,6S)-1-phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one is O=C1[C@H]2CC[C@@H]1[C@@]1([Se]c3ccccc3)C=C[C@@H]2O1.
What is the InChIKey of (1S,2S,5S,6S)-1-phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The InChIKey is KYRBBKLHVXDMFB-ABHRYQDASA-N. The full InChI is InChI=1S/C15H14O2Se/c16-14-11-6-7-12(14)15(9-8-13(11)17-15)18-10-4-2-1-3-5-10/h1-5,8-9,11-13H,6-7H2/t11-,12-,13-,15-/m0/s1.
What are the key properties of (1S,2S,5S,6S)-1-phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
(1S,2S,5S,6S)-1-phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one has a molecular weight of 305.23 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S)-1-phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one is sourced from PubChem (CID 139050592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).