6-ethyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one

C21H23NO4 — CID 139219055

IUPAC6-ethyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCCN1CC2(O)OOC(c3ccccc3)(c3ccccc3)CC2(C)C1=O
InChIInChI=1S/C21H23NO4/c1-3-22-15-21(24)19(2,18(22)23)14-20(25-26-21,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,24H,3,14-15H2,1-2H3
InChIKeyCCYBWYVLVXMCST-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.84
Rot. Bonds3

About 6-ethyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one

6-ethyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (PubChem CID 139219055) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 6-ethyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one.

Molecular Properties

Compound Name6-ethyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
PubChem CID139219055
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name6-ethyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCCN1CC2(O)OOC(c3ccccc3)(c3ccccc3)CC2(C)C1=O
InChIInChI=1S/C21H23NO4/c1-3-22-15-21(24)19(2,18(22)23)14-20(25-26-21,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,24H,3,14-15H2,1-2H3
InChIKeyCCYBWYVLVXMCST-UHFFFAOYSA-N
XLogP2.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.84
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-ethyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The IUPAC name of 6-ethyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (CID 139219055) is 6-ethyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one.
What is the SMILES notation for 6-ethyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The canonical SMILES for 6-ethyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is CCN1CC2(O)OOC(c3ccccc3)(c3ccccc3)CC2(C)C1=O.
What is the InChIKey of 6-ethyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The InChIKey is CCYBWYVLVXMCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-22-15-21(24)19(2,18(22)23)14-20(25-26-21,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,24H,3,14-15H2,1-2H3.
What are the key properties of 6-ethyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
6-ethyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one has a molecular weight of 353.42 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is sourced from PubChem (CID 139219055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).