ethyl (3aS,6aS)-5-benzyl-2,2-bis(4-chlorophenyl)-6a-hydroxy-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate

C28H25Cl2NO5 — CID 100960621

IUPACethyl (3aS,6aS)-5-benzyl-2,2-bis(4-chlorophenyl)-6a-hydroxy-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate
SMILESCCOC(=O)[C@@]12CC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)O[C@]1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C28H25Cl2NO5/c1-2-35-25(33)26-17-27(20-8-12-22(29)13-9-20,21-10-14-23(30)15-11-21)36-28(26,34)18-31(24(26)32)16-19-6-4-3-5-7-19/h3-15,34H,2,16-18H2,1H3/t26-,28+/m0/s1
InChIKeyWPIHTKHJBZDLQN-XTEPFMGCSA-N
MW526.42 g/mol
LogP4.94
Rot. Bonds6

About ethyl (3aS,6aS)-5-benzyl-2,2-bis(4-chlorophenyl)-6a-hydroxy-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate

ethyl (3aS,6aS)-5-benzyl-2,2-bis(4-chlorophenyl)-6a-hydroxy-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate (PubChem CID 100960621) has the molecular formula C28H25Cl2NO5 and a molecular weight of 526.42 g/mol. Its IUPAC name is ethyl (3aS,6aS)-5-benzyl-2,2-bis(4-chlorophenyl)-6a-hydroxy-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aS)-5-benzyl-2,2-bis(4-chlorophenyl)-6a-hydroxy-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate
PubChem CID100960621
Molecular FormulaC28H25Cl2NO5
Molecular Weight526.42 g/mol
Exact Mass525.11
IUPAC Nameethyl (3aS,6aS)-5-benzyl-2,2-bis(4-chlorophenyl)-6a-hydroxy-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate
SMILESCCOC(=O)[C@@]12CC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)O[C@]1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C28H25Cl2NO5/c1-2-35-25(33)26-17-27(20-8-12-22(29)13-9-20,21-10-14-23(30)15-11-21)36-28(26,34)18-31(24(26)32)16-19-6-4-3-5-7-19/h3-15,34H,2,16-18H2,1H3/t26-,28+/m0/s1
InChIKeyWPIHTKHJBZDLQN-XTEPFMGCSA-N
XLogP4.94
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 54.94
H-Bond Donors ≤ 51
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 ethyl (3aS,6aS)-5-benzyl-2,2-bis(4-chlorophenyl)-6a-hydroxy-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate?
The IUPAC name of ethyl (3aS,6aS)-5-benzyl-2,2-bis(4-chlorophenyl)-6a-hydroxy-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate (CID 100960621) is ethyl (3aS,6aS)-5-benzyl-2,2-bis(4-chlorophenyl)-6a-hydroxy-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate.
What is the SMILES notation for ethyl (3aS,6aS)-5-benzyl-2,2-bis(4-chlorophenyl)-6a-hydroxy-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate?
The canonical SMILES for ethyl (3aS,6aS)-5-benzyl-2,2-bis(4-chlorophenyl)-6a-hydroxy-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate is CCOC(=O)[C@@]12CC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)O[C@]1(O)CN(Cc1ccccc1)C2=O.
What is the InChIKey of ethyl (3aS,6aS)-5-benzyl-2,2-bis(4-chlorophenyl)-6a-hydroxy-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate?
The InChIKey is WPIHTKHJBZDLQN-XTEPFMGCSA-N. The full InChI is InChI=1S/C28H25Cl2NO5/c1-2-35-25(33)26-17-27(20-8-12-22(29)13-9-20,21-10-14-23(30)15-11-21)36-28(26,34)18-31(24(26)32)16-19-6-4-3-5-7-19/h3-15,34H,2,16-18H2,1H3/t26-,28+/m0/s1.
What are the key properties of ethyl (3aS,6aS)-5-benzyl-2,2-bis(4-chlorophenyl)-6a-hydroxy-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate?
ethyl (3aS,6aS)-5-benzyl-2,2-bis(4-chlorophenyl)-6a-hydroxy-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate has a molecular weight of 526.42 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aS)-5-benzyl-2,2-bis(4-chlorophenyl)-6a-hydroxy-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 100960621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).