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

C17H23NO5 — CID 101247684

IUPAC(1R,2R,4S)-5-(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@@H]2C=C(C3OCC(C)(C)CO3)[C@@H]1C[C@H]2C#N
InChIInChI=1S/C17H23NO5/c1-16(2)8-22-15(23-9-16)12-6-11-10(7-18)5-13(12)17(20-3,21-4)14(11)19/h6,10-11,13,15H,5,8-9H2,1-4H3/t10-,11+,13-/m0/s1
InChIKeyIYPCCGSDBKKAMV-LOWVWBTDSA-N
MW321.37 g/mol
LogP1.66
Rot. Bonds3

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

(1R,2R,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile (PubChem CID 101247684) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is (1R,2R,4S)-5-(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,2R,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
PubChem CID101247684
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name(1R,2R,4S)-5-(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@@H]2C=C(C3OCC(C)(C)CO3)[C@@H]1C[C@H]2C#N
InChIInChI=1S/C17H23NO5/c1-16(2)8-22-15(23-9-16)12-6-11-10(7-18)5-13(12)17(20-3,21-4)14(11)19/h6,10-11,13,15H,5,8-9H2,1-4H3/t10-,11+,13-/m0/s1
InChIKeyIYPCCGSDBKKAMV-LOWVWBTDSA-N
XLogP1.66
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-5-(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,2R,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile (CID 101247684) is (1R,2R,4S)-5-(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,2R,4S)-5-(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,2R,4S)-5-(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@@H]2C=C(C3OCC(C)(C)CO3)[C@@H]1C[C@H]2C#N.
What is the InChIKey of (1R,2R,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The InChIKey is IYPCCGSDBKKAMV-LOWVWBTDSA-N. The full InChI is InChI=1S/C17H23NO5/c1-16(2)8-22-15(23-9-16)12-6-11-10(7-18)5-13(12)17(20-3,21-4)14(11)19/h6,10-11,13,15H,5,8-9H2,1-4H3/t10-,11+,13-/m0/s1.
What are the key properties of (1R,2R,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile?
(1R,2R,4S)-5-(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 321.37 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-5-(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 101247684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).