6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-4a-methyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one

C26H23Cl2NO4 — CID 139219071

IUPAC6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-4a-methyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCC12CC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)OOC1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C26H23Cl2NO4/c1-24-16-25(19-7-11-21(27)12-8-19,20-9-13-22(28)14-10-20)32-33-26(24,31)17-29(23(24)30)15-18-5-3-2-4-6-18/h2-14,31H,15-17H2,1H3
InChIKeyPJHSBQAPTZFWCG-UHFFFAOYSA-N
MW484.38 g/mol
LogP5.33
Rot. Bonds4

About 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-4a-methyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one

6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-4a-methyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (PubChem CID 139219071) has the molecular formula C26H23Cl2NO4 and a molecular weight of 484.38 g/mol. Its IUPAC name is 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-4a-methyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one.

Molecular Properties

Compound Name6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-4a-methyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
PubChem CID139219071
Molecular FormulaC26H23Cl2NO4
Molecular Weight484.38 g/mol
Exact Mass483.10
IUPAC Name6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-4a-methyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCC12CC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)OOC1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C26H23Cl2NO4/c1-24-16-25(19-7-11-21(27)12-8-19,20-9-13-22(28)14-10-20)32-33-26(24,31)17-29(23(24)30)15-18-5-3-2-4-6-18/h2-14,31H,15-17H2,1H3
InChIKeyPJHSBQAPTZFWCG-UHFFFAOYSA-N
XLogP5.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-4a-methyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The IUPAC name of 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-4a-methyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (CID 139219071) is 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-4a-methyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one.
What is the SMILES notation for 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-4a-methyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The canonical SMILES for 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-4a-methyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is CC12CC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)OOC1(O)CN(Cc1ccccc1)C2=O.
What is the InChIKey of 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-4a-methyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The InChIKey is PJHSBQAPTZFWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2NO4/c1-24-16-25(19-7-11-21(27)12-8-19,20-9-13-22(28)14-10-20)32-33-26(24,31)17-29(23(24)30)15-18-5-3-2-4-6-18/h2-14,31H,15-17H2,1H3.
What are the key properties of 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-4a-methyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-4a-methyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one has a molecular weight of 484.38 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3,3-bis(4-chlorophenyl)-7a-hydroxy-4a-methyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is sourced from PubChem (CID 139219071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).