dimethyl 6-cyano-4,4-dimethyl-6-(tributylstannylmethyl)-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate

C29H49NO4Sn — CID 10555448

IUPACdimethyl 6-cyano-4,4-dimethyl-6-(tributylstannylmethyl)-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate
SMILESCCCC[Sn](CCCC)(CCCC)CC1(C#N)C=C2CC(C(=O)OC)(C(=O)OC)CC2C(C)(C)C1
InChIInChI=1S/C17H22NO4.3C4H9.Sn/c1-15(2)9-16(3,10-18)6-11-7-17(8-12(11)15,13(19)21-4)14(20)22-5;3*1-3-4-2;/h6,12H,3,7-9H2,1-2,4-5H3;3*1,3-4H2,2H3;
InChIKeySVRSOCLVYNRFJT-UHFFFAOYSA-N
MW594.43 g/mol
LogP7.44
Rot. Bonds13

About dimethyl 6-cyano-4,4-dimethyl-6-(tributylstannylmethyl)-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate

dimethyl 6-cyano-4,4-dimethyl-6-(tributylstannylmethyl)-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate (PubChem CID 10555448) has the molecular formula C29H49NO4Sn and a molecular weight of 594.43 g/mol. Its IUPAC name is dimethyl 6-cyano-4,4-dimethyl-6-(tributylstannylmethyl)-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-cyano-4,4-dimethyl-6-(tributylstannylmethyl)-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate
PubChem CID10555448
Molecular FormulaC29H49NO4Sn
Molecular Weight594.43 g/mol
Exact Mass595.27
IUPAC Namedimethyl 6-cyano-4,4-dimethyl-6-(tributylstannylmethyl)-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate
SMILESCCCC[Sn](CCCC)(CCCC)CC1(C#N)C=C2CC(C(=O)OC)(C(=O)OC)CC2C(C)(C)C1
InChIInChI=1S/C17H22NO4.3C4H9.Sn/c1-15(2)9-16(3,10-18)6-11-7-17(8-12(11)15,13(19)21-4)14(20)22-5;3*1-3-4-2;/h6,12H,3,7-9H2,1-2,4-5H3;3*1,3-4H2,2H3;
InChIKeySVRSOCLVYNRFJT-UHFFFAOYSA-N
XLogP7.44
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.43
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 6-cyano-4,4-dimethyl-6-(tributylstannylmethyl)-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

Diethyl 2-((1R,5S,6R)-6-cyano-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)malonate
CID 118283372
Dimethyl 6-cyano-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
CID 10934243
trimethyl (3aS,6S,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1,6-tricarboxylate
CID 13444344
dimethyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
CID 45101562
dimethyl (3aR,7aS)-6-methyl-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
CID 101471599
Diethyl 4,4,5,5-tetracyano-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101900562
dimethyl (3aR,7aS)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate
CID 102171524
tetramethyl (3aS,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate
CID 102292973
tetramethyl (3aS,4Z,5aS)-4-(2,2-dimethylpropylidene)-5a-methyl-1,3,3a,5,6,8-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 102292980
dimethyl (3aS,7aR)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
CID 132538563
dimethyl (3aS,7aR)-6-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
CID 134899641
dimethyl (3aS,7aR)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate
CID 135007620

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-cyano-4,4-dimethyl-6-(tributylstannylmethyl)-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate?
The IUPAC name of dimethyl 6-cyano-4,4-dimethyl-6-(tributylstannylmethyl)-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate (CID 10555448) is dimethyl 6-cyano-4,4-dimethyl-6-(tributylstannylmethyl)-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-cyano-4,4-dimethyl-6-(tributylstannylmethyl)-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 6-cyano-4,4-dimethyl-6-(tributylstannylmethyl)-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate is CCCC[Sn](CCCC)(CCCC)CC1(C#N)C=C2CC(C(=O)OC)(C(=O)OC)CC2C(C)(C)C1.
What is the InChIKey of dimethyl 6-cyano-4,4-dimethyl-6-(tributylstannylmethyl)-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate?
The InChIKey is SVRSOCLVYNRFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO4.3C4H9.Sn/c1-15(2)9-16(3,10-18)6-11-7-17(8-12(11)15,13(19)21-4)14(20)22-5;3*1-3-4-2;/h6,12H,3,7-9H2,1-2,4-5H3;3*1,3-4H2,2H3;.
What are the key properties of dimethyl 6-cyano-4,4-dimethyl-6-(tributylstannylmethyl)-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate?
dimethyl 6-cyano-4,4-dimethyl-6-(tributylstannylmethyl)-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate has a molecular weight of 594.43 g/mol, XLogP of 7.44, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-cyano-4,4-dimethyl-6-(tributylstannylmethyl)-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate is sourced from PubChem (CID 10555448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).