diethyl (9S,9aS)-2-benzyl-3-oxo-9-phenyl-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate

C31H31NO5 — CID 132575584

IUPACdiethyl (9S,9aS)-2-benzyl-3-oxo-9-phenyl-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2ccccc2[C@H](c2ccccc2)[C@@H]2CN(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C31H31NO5/c1-3-36-29(34)31(30(35)37-4-2)25-18-12-11-17-23(25)26(22-15-9-6-10-16-22)24-20-32(28(33)27(24)31)19-21-13-7-5-8-14-21/h5-18,24,26-27H,3-4,19-20H2,1-2H3/t24-,26-,27?/m0/s1
InChIKeyJXYCZRMZUXEKFB-OGUPFJCYSA-N
MW497.59 g/mol
LogP4.47
Rot. Bonds7

About diethyl (9S,9aS)-2-benzyl-3-oxo-9-phenyl-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate

diethyl (9S,9aS)-2-benzyl-3-oxo-9-phenyl-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate (PubChem CID 132575584) has the molecular formula C31H31NO5 and a molecular weight of 497.59 g/mol. Its IUPAC name is diethyl (9S,9aS)-2-benzyl-3-oxo-9-phenyl-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (9S,9aS)-2-benzyl-3-oxo-9-phenyl-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
PubChem CID132575584
Molecular FormulaC31H31NO5
Molecular Weight497.59 g/mol
Exact Mass497.22
IUPAC Namediethyl (9S,9aS)-2-benzyl-3-oxo-9-phenyl-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2ccccc2[C@H](c2ccccc2)[C@@H]2CN(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C31H31NO5/c1-3-36-29(34)31(30(35)37-4-2)25-18-12-11-17-23(25)26(22-15-9-6-10-16-22)24-20-32(28(33)27(24)31)19-21-13-7-5-8-14-21/h5-18,24,26-27H,3-4,19-20H2,1-2H3/t24-,26-,27?/m0/s1
InChIKeyJXYCZRMZUXEKFB-OGUPFJCYSA-N
XLogP4.47
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 diethyl (9S,9aS)-2-benzyl-3-oxo-9-phenyl-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?
The IUPAC name of diethyl (9S,9aS)-2-benzyl-3-oxo-9-phenyl-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate (CID 132575584) is diethyl (9S,9aS)-2-benzyl-3-oxo-9-phenyl-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate.
What is the SMILES notation for diethyl (9S,9aS)-2-benzyl-3-oxo-9-phenyl-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?
The canonical SMILES for diethyl (9S,9aS)-2-benzyl-3-oxo-9-phenyl-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)c2ccccc2[C@H](c2ccccc2)[C@@H]2CN(Cc3ccccc3)C(=O)C21.
What is the InChIKey of diethyl (9S,9aS)-2-benzyl-3-oxo-9-phenyl-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?
The InChIKey is JXYCZRMZUXEKFB-OGUPFJCYSA-N. The full InChI is InChI=1S/C31H31NO5/c1-3-36-29(34)31(30(35)37-4-2)25-18-12-11-17-23(25)26(22-15-9-6-10-16-22)24-20-32(28(33)27(24)31)19-21-13-7-5-8-14-21/h5-18,24,26-27H,3-4,19-20H2,1-2H3/t24-,26-,27?/m0/s1.
What are the key properties of diethyl (9S,9aS)-2-benzyl-3-oxo-9-phenyl-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?
diethyl (9S,9aS)-2-benzyl-3-oxo-9-phenyl-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate has a molecular weight of 497.59 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (9S,9aS)-2-benzyl-3-oxo-9-phenyl-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate is sourced from PubChem (CID 132575584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).