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

C23H24ClNO6 — CID 15364113

IUPACethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-3-methyl-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)[C@]12CC(C)(c3ccc(Cl)cc3)OO[C@@]1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C23H24ClNO6/c1-3-29-20(27)22-14-21(2,17-9-11-18(24)12-10-17)30-31-23(22,28)15-25(19(22)26)13-16-7-5-4-6-8-16/h4-12,28H,3,13-15H2,1-2H3/t21?,22-,23+/m1/s1
InChIKeyOXXKLYCOYNGMRK-NRSZHQCHSA-N
MW445.90 g/mol
LogP3.19
Rot. Bonds5

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

ethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-3-methyl-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (PubChem CID 15364113) has the molecular formula C23H24ClNO6 and a molecular weight of 445.90 g/mol. Its IUPAC name is ethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-3-methyl-5-oxo-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-3-methyl-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
PubChem CID15364113
Molecular FormulaC23H24ClNO6
Molecular Weight445.90 g/mol
Exact Mass445.13
IUPAC Nameethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-3-methyl-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)[C@]12CC(C)(c3ccc(Cl)cc3)OO[C@@]1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C23H24ClNO6/c1-3-29-20(27)22-14-21(2,17-9-11-18(24)12-10-17)30-31-23(22,28)15-25(19(22)26)13-16-7-5-4-6-8-16/h4-12,28H,3,13-15H2,1-2H3/t21?,22-,23+/m1/s1
InChIKeyOXXKLYCOYNGMRK-NRSZHQCHSA-N
XLogP3.19
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.19
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-3-methyl-5-oxo-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-3-methyl-5-oxo-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-3-methyl-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (CID 15364113) is ethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-3-methyl-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-(4-chlorophenyl)-7a-hydroxy-3-methyl-5-oxo-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-3-methyl-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is CCOC(=O)[C@]12CC(C)(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-3-methyl-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The InChIKey is OXXKLYCOYNGMRK-NRSZHQCHSA-N. The full InChI is InChI=1S/C23H24ClNO6/c1-3-29-20(27)22-14-21(2,17-9-11-18(24)12-10-17)30-31-23(22,28)15-25(19(22)26)13-16-7-5-4-6-8-16/h4-12,28H,3,13-15H2,1-2H3/t21?,22-,23+/m1/s1.
What are the key properties of ethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-3-methyl-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
ethyl (4aR,7aR)-6-benzyl-3-(4-chlorophenyl)-7a-hydroxy-3-methyl-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate has a molecular weight of 445.90 g/mol, XLogP of 3.19, 5 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-3-methyl-5-oxo-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is sourced from PubChem (CID 15364113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).