ethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-5-oxo-3-phenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate

C28H26ClNO6 — CID 11134978

IUPACethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-5-oxo-3-phenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)[C@]12CC(c3ccccc3)(c3ccc(Cl)cc3)OO[C@@]1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C28H26ClNO6/c1-2-34-25(32)26-18-27(21-11-7-4-8-12-21,22-13-15-23(29)16-14-22)35-36-28(26,33)19-30(24(26)31)17-20-9-5-3-6-10-20/h3-16,33H,2,17-19H2,1H3/t26-,27?,28+/m1/s1
InChIKeyQZAONMDOKIYZSA-UNQNHFTRSA-N
MW507.97 g/mol
LogP4.22
Rot. Bonds6

About ethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-5-oxo-3-phenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate

ethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-5-oxo-3-phenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (PubChem CID 11134978) has the molecular formula C28H26ClNO6 and a molecular weight of 507.97 g/mol. Its IUPAC name is ethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-5-oxo-3-phenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-5-oxo-3-phenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
PubChem CID11134978
Molecular FormulaC28H26ClNO6
Molecular Weight507.97 g/mol
Exact Mass507.14
IUPAC Nameethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-5-oxo-3-phenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)[C@]12CC(c3ccccc3)(c3ccc(Cl)cc3)OO[C@@]1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C28H26ClNO6/c1-2-34-25(32)26-18-27(21-11-7-4-8-12-21,22-13-15-23(29)16-14-22)35-36-28(26,33)19-30(24(26)31)17-20-9-5-3-6-10-20/h3-16,33H,2,17-19H2,1H3/t26-,27?,28+/m1/s1
InChIKeyQZAONMDOKIYZSA-UNQNHFTRSA-N
XLogP4.22
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.97
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-5-oxo-3-phenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-5-oxo-3-phenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The IUPAC name of ethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-5-oxo-3-phenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (CID 11134978) is ethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-5-oxo-3-phenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.
What is the SMILES notation for ethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-5-oxo-3-phenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The canonical SMILES for ethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-5-oxo-3-phenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is CCOC(=O)[C@]12CC(c3ccccc3)(c3ccc(Cl)cc3)OO[C@@]1(O)CN(Cc1ccccc1)C2=O.
What is the InChIKey of ethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-5-oxo-3-phenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The InChIKey is QZAONMDOKIYZSA-UNQNHFTRSA-N. The full InChI is InChI=1S/C28H26ClNO6/c1-2-34-25(32)26-18-27(21-11-7-4-8-12-21,22-13-15-23(29)16-14-22)35-36-28(26,33)19-30(24(26)31)17-20-9-5-3-6-10-20/h3-16,33H,2,17-19H2,1H3/t26-,27?,28+/m1/s1.
What are the key properties of ethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-5-oxo-3-phenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
ethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-5-oxo-3-phenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate has a molecular weight of 507.97 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-5-oxo-3-phenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is sourced from PubChem (CID 11134978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).