(1R,2S,4S)-5-bromo-1-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile

C17H22BrNO5 — CID 101247676

IUPAC(1R,2S,4S)-5-bromo-1-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESCOC1(OC)C(=O)[C@@]2(C3OCC(C)(C)CO3)C=C(Br)[C@H]1C[C@@H]2C#N
InChIInChI=1S/C17H22BrNO5/c1-15(2)8-23-14(24-9-15)16-6-12(18)11(5-10(16)7-19)17(21-3,22-4)13(16)20/h6,10-11,14H,5,8-9H2,1-4H3/t10-,11-,16-/m1/s1
InChIKeyWWALBGHLAVLTLV-GLKRBJQHSA-N
MW400.27 g/mol
LogP2.38
Rot. Bonds3

About (1R,2S,4S)-5-bromo-1-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile

(1R,2S,4S)-5-bromo-1-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile (PubChem CID 101247676) has the molecular formula C17H22BrNO5 and a molecular weight of 400.27 g/mol. Its IUPAC name is (1R,2S,4S)-5-bromo-1-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile.

Molecular Properties

Compound Name(1R,2S,4S)-5-bromo-1-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
PubChem CID101247676
Molecular FormulaC17H22BrNO5
Molecular Weight400.27 g/mol
Exact Mass399.07
IUPAC Name(1R,2S,4S)-5-bromo-1-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESCOC1(OC)C(=O)[C@@]2(C3OCC(C)(C)CO3)C=C(Br)[C@H]1C[C@@H]2C#N
InChIInChI=1S/C17H22BrNO5/c1-15(2)8-23-14(24-9-15)16-6-12(18)11(5-10(16)7-19)17(21-3,22-4)13(16)20/h6,10-11,14H,5,8-9H2,1-4H3/t10-,11-,16-/m1/s1
InChIKeyWWALBGHLAVLTLV-GLKRBJQHSA-N
XLogP2.38
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-5-bromo-1-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The IUPAC name of (1R,2S,4S)-5-bromo-1-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile (CID 101247676) is (1R,2S,4S)-5-bromo-1-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile.
What is the SMILES notation for (1R,2S,4S)-5-bromo-1-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The canonical SMILES for (1R,2S,4S)-5-bromo-1-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile is COC1(OC)C(=O)[C@@]2(C3OCC(C)(C)CO3)C=C(Br)[C@H]1C[C@@H]2C#N.
What is the InChIKey of (1R,2S,4S)-5-bromo-1-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The InChIKey is WWALBGHLAVLTLV-GLKRBJQHSA-N. The full InChI is InChI=1S/C17H22BrNO5/c1-15(2)8-23-14(24-9-15)16-6-12(18)11(5-10(16)7-19)17(21-3,22-4)13(16)20/h6,10-11,14H,5,8-9H2,1-4H3/t10-,11-,16-/m1/s1.
What are the key properties of (1R,2S,4S)-5-bromo-1-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile?
(1R,2S,4S)-5-bromo-1-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile has a molecular weight of 400.27 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-5-bromo-1-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile is sourced from PubChem (CID 101247676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).