(1S,6S,7E)-7-[(2R)-2-phenylselanylcyclohexylidene]-2-oxabicyclo[4.1.0]heptane

C18H22OSe — CID 44631177

IUPAC(1S,6S,7E)-7-[(2R)-2-phenylselanylcyclohexylidene]-2-oxabicyclo[4.1.0]heptane
SMILESc1ccc([Se][C@@H]2CCCC/C2=C2\[C@H]3OCCC[C@@H]23)cc1
InChIInChI=1S/C18H22OSe/c1-2-7-13(8-3-1)20-16-11-5-4-9-14(16)17-15-10-6-12-19-18(15)17/h1-3,7-8,15-16,18H,4-6,9-12H2/b17-14+/t15-,16+,18-/m0/s1
InChIKeyAVSUMUCBRNFWQI-LGWRLIGDSA-N
MW333.33 g/mol
LogP3.48
Rot. Bonds2

About (1S,6S,7E)-7-[(2R)-2-phenylselanylcyclohexylidene]-2-oxabicyclo[4.1.0]heptane

(1S,6S,7E)-7-[(2R)-2-phenylselanylcyclohexylidene]-2-oxabicyclo[4.1.0]heptane (PubChem CID 44631177) has the molecular formula C18H22OSe and a molecular weight of 333.33 g/mol. Its IUPAC name is (1S,6S,7E)-7-[(2R)-2-phenylselanylcyclohexylidene]-2-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,6S,7E)-7-[(2R)-2-phenylselanylcyclohexylidene]-2-oxabicyclo[4.1.0]heptane
PubChem CID44631177
Molecular FormulaC18H22OSe
Molecular Weight333.33 g/mol
Exact Mass334.08
IUPAC Name(1S,6S,7E)-7-[(2R)-2-phenylselanylcyclohexylidene]-2-oxabicyclo[4.1.0]heptane
SMILESc1ccc([Se][C@@H]2CCCC/C2=C2\[C@H]3OCCC[C@@H]23)cc1
InChIInChI=1S/C18H22OSe/c1-2-7-13(8-3-1)20-16-11-5-4-9-14(16)17-15-10-6-12-19-18(15)17/h1-3,7-8,15-16,18H,4-6,9-12H2/b17-14+/t15-,16+,18-/m0/s1
InChIKeyAVSUMUCBRNFWQI-LGWRLIGDSA-N
XLogP3.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.48
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'}

Analyze (1S,6S,7E)-7-[(2R)-2-phenylselanylcyclohexylidene]-2-oxabicyclo[4.1.0]heptane with MolForge

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Related Compounds

2-phenylselanyloxane
CID 11118188
(2R,3S)-2-phenyl-3-phenylselanyloxane
CID 101160318
1-phenylselanyl-1,2,3,4-tetrahydronaphthalene
CID 10613263
(5E)-2-phenylselanylcyclodec-5-en-1-one
CID 117070712
(2S,3R)-2-(2-methoxyphenyl)-3-phenylselanyloxane
CID 134882559
7-phenylselanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 12654992
trans-(2S,3R)-3-phenyl-2-phenylselanylcyclohexan-1-one
CID 23254001
7-phenyl-6-phenylselanyl-1,4-dioxaspiro[4.5]decane
CID 74034780
(2S)-2-(1-phenylselanylethyl)oxolane
CID 137284926
(2R)-2-[(1S)-1-phenylselanylethyl]oxolane
CID 102417969
(1S,7aS)-1-phenyl-1,4,5,6,7,7a-hexahydro-2-benzofuran
CID 11241081
(2R,3S)-3-methyl-2-phenylselanyloxolane
CID 15890900

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7E)-7-[(2R)-2-phenylselanylcyclohexylidene]-2-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,6S,7E)-7-[(2R)-2-phenylselanylcyclohexylidene]-2-oxabicyclo[4.1.0]heptane (CID 44631177) is (1S,6S,7E)-7-[(2R)-2-phenylselanylcyclohexylidene]-2-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,6S,7E)-7-[(2R)-2-phenylselanylcyclohexylidene]-2-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,6S,7E)-7-[(2R)-2-phenylselanylcyclohexylidene]-2-oxabicyclo[4.1.0]heptane is c1ccc([Se][C@@H]2CCCC/C2=C2\[C@H]3OCCC[C@@H]23)cc1.
What is the InChIKey of (1S,6S,7E)-7-[(2R)-2-phenylselanylcyclohexylidene]-2-oxabicyclo[4.1.0]heptane?
The InChIKey is AVSUMUCBRNFWQI-LGWRLIGDSA-N. The full InChI is InChI=1S/C18H22OSe/c1-2-7-13(8-3-1)20-16-11-5-4-9-14(16)17-15-10-6-12-19-18(15)17/h1-3,7-8,15-16,18H,4-6,9-12H2/b17-14+/t15-,16+,18-/m0/s1.
What are the key properties of (1S,6S,7E)-7-[(2R)-2-phenylselanylcyclohexylidene]-2-oxabicyclo[4.1.0]heptane?
(1S,6S,7E)-7-[(2R)-2-phenylselanylcyclohexylidene]-2-oxabicyclo[4.1.0]heptane has a molecular weight of 333.33 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7E)-7-[(2R)-2-phenylselanylcyclohexylidene]-2-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 44631177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).