methyl (3aS,4R,5S,6aR)-1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate

C30H24N2O2 — CID 139183664

IUPACmethyl (3aS,4R,5S,6aR)-1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2[C@H](c3ccccc3)[C@@H](c3ccccc3)C[C@@]2(c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C30H24N2O2/c1-34-28(33)26-17-25-27(22-13-7-3-8-14-22)24(21-11-5-2-6-12-21)18-30(25,29(26,19-31)20-32)23-15-9-4-10-16-23/h2-17,24-25,27H,18H2,1H3/t24-,25+,27-,30+/m1/s1
InChIKeyJUMVUMGHIWJGPL-BVSRRPCLSA-N
MW444.53 g/mol
LogP5.66
Rot. Bonds4

About methyl (3aS,4R,5S,6aR)-1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate

methyl (3aS,4R,5S,6aR)-1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate (PubChem CID 139183664) has the molecular formula C30H24N2O2 and a molecular weight of 444.53 g/mol. Its IUPAC name is methyl (3aS,4R,5S,6aR)-1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,5S,6aR)-1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate
PubChem CID139183664
Molecular FormulaC30H24N2O2
Molecular Weight444.53 g/mol
Exact Mass444.18
IUPAC Namemethyl (3aS,4R,5S,6aR)-1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2[C@H](c3ccccc3)[C@@H](c3ccccc3)C[C@@]2(c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C30H24N2O2/c1-34-28(33)26-17-25-27(22-13-7-3-8-14-22)24(21-11-5-2-6-12-21)18-30(25,29(26,19-31)20-32)23-15-9-4-10-16-23/h2-17,24-25,27H,18H2,1H3/t24-,25+,27-,30+/m1/s1
InChIKeyJUMVUMGHIWJGPL-BVSRRPCLSA-N
XLogP5.66
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3aS,4R,5S,6aR)-1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate with MolForge

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Related Compounds

methyl 1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate
CID 102218012
methyl (1S,2S,4S,5R)-2-hydroxy-2,4,5-triphenylcyclopentane-1-carboxylate
CID 101480182
trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate
CID 15565151
cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985
dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate
CID 95989688
methyl 4-(2-benzoyl-5-oxo-3-phenylcyclohexyl)benzoate
CID 102526827
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methyl (11S,12S,13R)-2,2-dicyano-12-phenyl-15-thiatetracyclo[8.7.0.01,13.03,8]heptadeca-3,5,7,9-tetraene-11-carboxylate
CID 102335860
methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate
CID 11834726
methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate
CID 85085864
methyl (1S,2S,4S,5R)-2-hydroxy-4-naphthalen-2-yl-2,5-diphenylcyclopentane-1-carboxylate
CID 101480183
dimethyl (2R,5R)-2,5-diphenyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 101203349

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,5S,6aR)-1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate?
The IUPAC name of methyl (3aS,4R,5S,6aR)-1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate (CID 139183664) is methyl (3aS,4R,5S,6aR)-1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate.
What is the SMILES notation for methyl (3aS,4R,5S,6aR)-1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate?
The canonical SMILES for methyl (3aS,4R,5S,6aR)-1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate is COC(=O)C1=C[C@H]2[C@H](c3ccccc3)[C@@H](c3ccccc3)C[C@@]2(c2ccccc2)C1(C#N)C#N.
What is the InChIKey of methyl (3aS,4R,5S,6aR)-1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate?
The InChIKey is JUMVUMGHIWJGPL-BVSRRPCLSA-N. The full InChI is InChI=1S/C30H24N2O2/c1-34-28(33)26-17-25-27(22-13-7-3-8-14-22)24(21-11-5-2-6-12-21)18-30(25,29(26,19-31)20-32)23-15-9-4-10-16-23/h2-17,24-25,27H,18H2,1H3/t24-,25+,27-,30+/m1/s1.
What are the key properties of methyl (3aS,4R,5S,6aR)-1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate?
methyl (3aS,4R,5S,6aR)-1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,5S,6aR)-1,1-dicyano-4,5,6a-triphenyl-3a,4,5,6-tetrahydropentalene-2-carboxylate is sourced from PubChem (CID 139183664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).