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

C18H25NO6 — CID 101247687

IUPAC(1S,2S,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESCOC1(OC)C(=O)[C@]2(OC)C=C(C3OCC(C)(C)CO3)[C@@H]1C[C@H]2C#N
InChIInChI=1S/C18H25NO6/c1-16(2)9-24-14(25-10-16)12-7-17(21-3)11(8-19)6-13(12)18(22-4,23-5)15(17)20/h7,11,13-14H,6,9-10H2,1-5H3/t11-,13-,17-/m0/s1
InChIKeyLPOVBRIMSRLTQJ-BNLOLNQZSA-N
MW351.40 g/mol
LogP1.43
Rot. Bonds4

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

(1S,2S,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile (PubChem CID 101247687) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is (1S,2S,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile.

Molecular Properties

Compound Name(1S,2S,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
PubChem CID101247687
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name(1S,2S,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESCOC1(OC)C(=O)[C@]2(OC)C=C(C3OCC(C)(C)CO3)[C@@H]1C[C@H]2C#N
InChIInChI=1S/C18H25NO6/c1-16(2)9-24-14(25-10-16)12-7-17(21-3)11(8-19)6-13(12)18(22-4,23-5)15(17)20/h7,11,13-14H,6,9-10H2,1-5H3/t11-,13-,17-/m0/s1
InChIKeyLPOVBRIMSRLTQJ-BNLOLNQZSA-N
XLogP1.43
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile with MolForge

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Related Compounds

(1S,2R,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 101247679
5-(5,5-Dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 4867440
(1R,3R,7R,8R)-1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 10657555
(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-10-ethenyl-3-methoxy-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 11088495
(1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 11099700
1,3-Dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 85222275
(1R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 100915087
(1R,2S,4R)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 101247678
(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
(1S,2S,4R)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 101247685
(1R,2R,4R)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 101247686
(1S,3R,6R,7R,10S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-10-ethenyl-3-methoxy-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 101706017

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The IUPAC name of (1S,2S,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile (CID 101247687) is (1S,2S,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile.
What is the SMILES notation for (1S,2S,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The canonical SMILES for (1S,2S,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile is COC1(OC)C(=O)[C@]2(OC)C=C(C3OCC(C)(C)CO3)[C@@H]1C[C@H]2C#N.
What is the InChIKey of (1S,2S,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The InChIKey is LPOVBRIMSRLTQJ-BNLOLNQZSA-N. The full InChI is InChI=1S/C18H25NO6/c1-16(2)9-24-14(25-10-16)12-7-17(21-3)11(8-19)6-13(12)18(22-4,23-5)15(17)20/h7,11,13-14H,6,9-10H2,1-5H3/t11-,13-,17-/m0/s1.
What are the key properties of (1S,2S,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile?
(1S,2S,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile has a molecular weight of 351.40 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1,8,8-trimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile is sourced from PubChem (CID 101247687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).