dimethyl (1S,3aS,4S,6aS)-1,4-bis(2-cyanoethyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate

C18H20N2O6 — CID 10522517

IUPACdimethyl (1S,3aS,4S,6aS)-1,4-bis(2-cyanoethyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate
SMILESCOC(=O)[C@]1(CCC#N)C(=O)C[C@H]2[C@@H]1CC(=O)[C@@]2(CCC#N)C(=O)OC
InChIInChI=1S/C18H20N2O6/c1-25-15(23)17(5-3-7-19)11-9-14(22)18(6-4-8-20,16(24)26-2)12(11)10-13(17)21/h11-12H,3-6,9-10H2,1-2H3/t11-,12-,17-,18-/m0/s1
InChIKeyRKEALCLXLBFSGT-BMEPFDOTSA-N
MW360.37 g/mol
LogP1.09
Rot. Bonds6

About dimethyl (1S,3aS,4S,6aS)-1,4-bis(2-cyanoethyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate

dimethyl (1S,3aS,4S,6aS)-1,4-bis(2-cyanoethyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate (PubChem CID 10522517) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is dimethyl (1S,3aS,4S,6aS)-1,4-bis(2-cyanoethyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,3aS,4S,6aS)-1,4-bis(2-cyanoethyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate
PubChem CID10522517
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Namedimethyl (1S,3aS,4S,6aS)-1,4-bis(2-cyanoethyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate
SMILESCOC(=O)[C@]1(CCC#N)C(=O)C[C@H]2[C@@H]1CC(=O)[C@@]2(CCC#N)C(=O)OC
InChIInChI=1S/C18H20N2O6/c1-25-15(23)17(5-3-7-19)11-9-14(22)18(6-4-8-20,16(24)26-2)12(11)10-13(17)21/h11-12H,3-6,9-10H2,1-2H3/t11-,12-,17-,18-/m0/s1
InChIKeyRKEALCLXLBFSGT-BMEPFDOTSA-N
XLogP1.09
TPSA134.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,3aS,4S,6aS)-1,4-bis(2-cyanoethyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate?
The IUPAC name of dimethyl (1S,3aS,4S,6aS)-1,4-bis(2-cyanoethyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate (CID 10522517) is dimethyl (1S,3aS,4S,6aS)-1,4-bis(2-cyanoethyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl (1S,3aS,4S,6aS)-1,4-bis(2-cyanoethyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate?
The canonical SMILES for dimethyl (1S,3aS,4S,6aS)-1,4-bis(2-cyanoethyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate is COC(=O)[C@]1(CCC#N)C(=O)C[C@H]2[C@@H]1CC(=O)[C@@]2(CCC#N)C(=O)OC.
What is the InChIKey of dimethyl (1S,3aS,4S,6aS)-1,4-bis(2-cyanoethyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate?
The InChIKey is RKEALCLXLBFSGT-BMEPFDOTSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-25-15(23)17(5-3-7-19)11-9-14(22)18(6-4-8-20,16(24)26-2)12(11)10-13(17)21/h11-12H,3-6,9-10H2,1-2H3/t11-,12-,17-,18-/m0/s1.
What are the key properties of dimethyl (1S,3aS,4S,6aS)-1,4-bis(2-cyanoethyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate?
dimethyl (1S,3aS,4S,6aS)-1,4-bis(2-cyanoethyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate has a molecular weight of 360.37 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,3aS,4S,6aS)-1,4-bis(2-cyanoethyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate is sourced from PubChem (CID 10522517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).