(1'S,4'S)-2-(4-chlorophenyl)spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]

C16H17ClO2 — CID 11150082

IUPAC(1'S,4'S)-2-(4-chlorophenyl)spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
SMILESClc1ccc(C2OCC3(CO2)C[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C16H17ClO2/c17-14-5-2-12(3-6-14)15-18-9-16(10-19-15)8-11-1-4-13(16)7-11/h1-6,11,13,15H,7-10H2/t11-,13+,15?,16?/m0/s1
InChIKeyDBIXZVCGKNOYQF-VZVMWQMNSA-N
MW276.76 g/mol
LogP3.97
Rot. Bonds1

About (1'S,4'S)-2-(4-chlorophenyl)spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]

(1'S,4'S)-2-(4-chlorophenyl)spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene] (PubChem CID 11150082) has the molecular formula C16H17ClO2 and a molecular weight of 276.76 g/mol. Its IUPAC name is (1'S,4'S)-2-(4-chlorophenyl)spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene].

Molecular Properties

Compound Name(1'S,4'S)-2-(4-chlorophenyl)spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
PubChem CID11150082
Molecular FormulaC16H17ClO2
Molecular Weight276.76 g/mol
Exact Mass276.09
IUPAC Name(1'S,4'S)-2-(4-chlorophenyl)spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
SMILESClc1ccc(C2OCC3(CO2)C[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C16H17ClO2/c17-14-5-2-12(3-6-14)15-18-9-16(10-19-15)8-11-1-4-13(16)7-11/h1-6,11,13,15H,7-10H2/t11-,13+,15?,16?/m0/s1
InChIKeyDBIXZVCGKNOYQF-VZVMWQMNSA-N
XLogP3.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-3-[(1'R,4'S)-spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]-2-yl]benzeneamine oxide
CID 163121436
(1R,4R,5R)-1'-(4-chlorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione
CID 11901092
2-(4-chlorophenyl)-4,7-dihydro-1,3-dioxepine
CID 12562263
8-(4-chlorophenyl)-1,7,9-trioxaspiro[4.5]decane
CID 134094478
2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane
CID 23884
(1'R,4'R)-2-hydroxyspiro[1,3,2λ5-dioxaphosphinane-5,5'-bicyclo[2.2.1]hept-2-ene] 2-oxide
CID 97046817
N-(4-chlorophenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 3706751
(1R,2R,4S)-N-(4-chlorophenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 6979343
(2S,3R)-2,3-bis(4-chlorophenyl)-1,4-dioxane
CID 71365494
4-[3-(4-hydroxyphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]phenol
CID 10688797
(1R,4S,5S)-1'-(3,4-dichlorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione
CID 7377540
(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)phosphane
CID 126626959

Frequently Asked Questions

What is the IUPAC name of (1'S,4'S)-2-(4-chlorophenyl)spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]?
The IUPAC name of (1'S,4'S)-2-(4-chlorophenyl)spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene] (CID 11150082) is (1'S,4'S)-2-(4-chlorophenyl)spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene].
What is the SMILES notation for (1'S,4'S)-2-(4-chlorophenyl)spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]?
The canonical SMILES for (1'S,4'S)-2-(4-chlorophenyl)spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene] is Clc1ccc(C2OCC3(CO2)C[C@H]2C=C[C@@H]3C2)cc1.
What is the InChIKey of (1'S,4'S)-2-(4-chlorophenyl)spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]?
The InChIKey is DBIXZVCGKNOYQF-VZVMWQMNSA-N. The full InChI is InChI=1S/C16H17ClO2/c17-14-5-2-12(3-6-14)15-18-9-16(10-19-15)8-11-1-4-13(16)7-11/h1-6,11,13,15H,7-10H2/t11-,13+,15?,16?/m0/s1.
What are the key properties of (1'S,4'S)-2-(4-chlorophenyl)spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]?
(1'S,4'S)-2-(4-chlorophenyl)spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene] has a molecular weight of 276.76 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4'S)-2-(4-chlorophenyl)spiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene] is sourced from PubChem (CID 11150082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).