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

C28H25Cl2NO6 — CID 15364093

IUPACethyl (4aR,7aR)-6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)[C@]12CC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)OO[C@@]1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C28H25Cl2NO6/c1-2-35-25(33)26-17-27(20-8-12-22(29)13-9-20,21-10-14-23(30)15-11-21)36-37-28(26,34)18-31(24(26)32)16-19-6-4-3-5-7-19/h3-15,34H,2,16-18H2,1H3/t26-,28+/m1/s1
InChIKeyALKPXTNHMUSPSO-IAPPQJPRSA-N
MW542.42 g/mol
LogP4.87
Rot. Bonds6

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

ethyl (4aR,7aR)-6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (PubChem CID 15364093) has the molecular formula C28H25Cl2NO6 and a molecular weight of 542.42 g/mol. Its IUPAC name is ethyl (4aR,7aR)-6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,7aR)-6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
PubChem CID15364093
Molecular FormulaC28H25Cl2NO6
Molecular Weight542.42 g/mol
Exact Mass541.11
IUPAC Nameethyl (4aR,7aR)-6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)[C@]12CC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)OO[C@@]1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C28H25Cl2NO6/c1-2-35-25(33)26-17-27(20-8-12-22(29)13-9-20,21-10-14-23(30)15-11-21)36-37-28(26,34)18-31(24(26)32)16-19-6-4-3-5-7-19/h3-15,34H,2,16-18H2,1H3/t26-,28+/m1/s1
InChIKeyALKPXTNHMUSPSO-IAPPQJPRSA-N
XLogP4.87
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.42
LogP ≤ 54.87
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-3,3-bis(4-chlorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate with MolForge

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Related Compounds

ethyl (3aS,6aS)-5-benzyl-6a-hydroxy-2,2-bis(4-methylphenyl)-4-oxo-3,6-dihydrofuro[2,3-c]pyrrole-3a-carboxylate
CID 10885390
ethyl (4aR,7aR)-7a-hydroxy-6-methyl-5-oxo-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
CID 15364115
ethyl (4aR,7aR)-7a-hydroxy-5-oxo-3,3-diphenyl-6,7-dihydro-4H-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
CID 15364123
ethyl 6-benzyl-7a-hydroxy-3,3-dimethyl-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
CID 15307099
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
ethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate
CID 10067601
ethyl 2-benzyl-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 21219402
ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate
CID 83854421
ethyl 3-[2-acetyloxy-2,2-bis(4-chlorophenyl)ethyl]-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate
CID 15364137
ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 135069210
ethyl 1-benzyl-3-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate;oxolane
CID 158483667
ethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 21219406

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,7aR)-6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The IUPAC name of ethyl (4aR,7aR)-6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (CID 15364093) is ethyl (4aR,7aR)-6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.
What is the SMILES notation for ethyl (4aR,7aR)-6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The canonical SMILES for ethyl (4aR,7aR)-6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is CCOC(=O)[C@]12CC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)OO[C@@]1(O)CN(Cc1ccccc1)C2=O.
What is the InChIKey of ethyl (4aR,7aR)-6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The InChIKey is ALKPXTNHMUSPSO-IAPPQJPRSA-N. The full InChI is InChI=1S/C28H25Cl2NO6/c1-2-35-25(33)26-17-27(20-8-12-22(29)13-9-20,21-10-14-23(30)15-11-21)36-37-28(26,34)18-31(24(26)32)16-19-6-4-3-5-7-19/h3-15,34H,2,16-18H2,1H3/t26-,28+/m1/s1.
What are the key properties of ethyl (4aR,7aR)-6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
ethyl (4aR,7aR)-6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate has a molecular weight of 542.42 g/mol, XLogP of 4.87, 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-3,3-bis(4-chlorophenyl)-7a-hydroxy-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is sourced from PubChem (CID 15364093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).