ethyl (1R,3R,3aS,6aR)-4,6-dioxo-2-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-1,5-diphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C32H30N2O6 — CID 101478835

IUPACethyl (1R,3R,3aS,6aR)-4,6-dioxo-2-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-1,5-diphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H](c2ccccc2)N1/C(C)=C/C(=O)OCc1ccccc1
InChIInChI=1S/C32H30N2O6/c1-3-39-32(38)29-27-26(30(36)34(31(27)37)24-17-11-6-12-18-24)28(23-15-9-5-10-16-23)33(29)21(2)19-25(35)40-20-22-13-7-4-8-14-22/h4-19,26-29H,3,20H2,1-2H3/b21-19+/t26-,27+,28+,29-/m1/s1
InChIKeyYUOKSPKCABAYHT-VMQDRGRSSA-N
MW538.60 g/mol
LogP4.43
Rot. Bonds8

About ethyl (1R,3R,3aS,6aR)-4,6-dioxo-2-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-1,5-diphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl (1R,3R,3aS,6aR)-4,6-dioxo-2-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-1,5-diphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 101478835) has the molecular formula C32H30N2O6 and a molecular weight of 538.60 g/mol. Its IUPAC name is ethyl (1R,3R,3aS,6aR)-4,6-dioxo-2-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-1,5-diphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3R,3aS,6aR)-4,6-dioxo-2-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-1,5-diphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID101478835
Molecular FormulaC32H30N2O6
Molecular Weight538.60 g/mol
Exact Mass538.21
IUPAC Nameethyl (1R,3R,3aS,6aR)-4,6-dioxo-2-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-1,5-diphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H](c2ccccc2)N1/C(C)=C/C(=O)OCc1ccccc1
InChIInChI=1S/C32H30N2O6/c1-3-39-32(38)29-27-26(30(36)34(31(27)37)24-17-11-6-12-18-24)28(23-15-9-5-10-16-23)33(29)21(2)19-25(35)40-20-22-13-7-4-8-14-22/h4-19,26-29H,3,20H2,1-2H3/b21-19+/t26-,27+,28+,29-/m1/s1
InChIKeyYUOKSPKCABAYHT-VMQDRGRSSA-N
XLogP4.43
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl (1R,3R,3aS,6aR)-4,6-dioxo-2-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-1,5-diphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3R,3aS,6aR)-4,6-dioxo-2-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-1,5-diphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (1R,3R,3aS,6aR)-4,6-dioxo-2-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-1,5-diphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 101478835) is ethyl (1R,3R,3aS,6aR)-4,6-dioxo-2-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-1,5-diphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (1R,3R,3aS,6aR)-4,6-dioxo-2-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-1,5-diphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (1R,3R,3aS,6aR)-4,6-dioxo-2-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-1,5-diphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H](c2ccccc2)N1/C(C)=C/C(=O)OCc1ccccc1.
What is the InChIKey of ethyl (1R,3R,3aS,6aR)-4,6-dioxo-2-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-1,5-diphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is YUOKSPKCABAYHT-VMQDRGRSSA-N. The full InChI is InChI=1S/C32H30N2O6/c1-3-39-32(38)29-27-26(30(36)34(31(27)37)24-17-11-6-12-18-24)28(23-15-9-5-10-16-23)33(29)21(2)19-25(35)40-20-22-13-7-4-8-14-22/h4-19,26-29H,3,20H2,1-2H3/b21-19+/t26-,27+,28+,29-/m1/s1.
What are the key properties of ethyl (1R,3R,3aS,6aR)-4,6-dioxo-2-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-1,5-diphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl (1R,3R,3aS,6aR)-4,6-dioxo-2-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-1,5-diphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 538.60 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3R,3aS,6aR)-4,6-dioxo-2-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-1,5-diphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 101478835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).