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

C26H33NO4 — CID 139219063

IUPAC4a,6-dibutyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCCCCN1CC2(O)OOC(c3ccccc3)(c3ccccc3)CC2(CCCC)C1=O
InChIInChI=1S/C26H33NO4/c1-3-5-17-24-19-25(21-13-9-7-10-14-21,22-15-11-8-12-16-22)30-31-26(24,29)20-27(23(24)28)18-6-4-2/h7-16,29H,3-6,17-20H2,1-2H3
InChIKeyOWOGLPZTSPVEIR-UHFFFAOYSA-N
MW423.55 g/mol
LogP4.79
Rot. Bonds8

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

4a,6-dibutyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (PubChem CID 139219063) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 4a,6-dibutyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one.

Molecular Properties

Compound Name4a,6-dibutyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
PubChem CID139219063
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name4a,6-dibutyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCCCCN1CC2(O)OOC(c3ccccc3)(c3ccccc3)CC2(CCCC)C1=O
InChIInChI=1S/C26H33NO4/c1-3-5-17-24-19-25(21-13-9-7-10-14-21,22-15-11-8-12-16-22)30-31-26(24,29)20-27(23(24)28)18-6-4-2/h7-16,29H,3-6,17-20H2,1-2H3
InChIKeyOWOGLPZTSPVEIR-UHFFFAOYSA-N
XLogP4.79
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.79
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 4a,6-dibutyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The IUPAC name of 4a,6-dibutyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (CID 139219063) is 4a,6-dibutyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one.
What is the SMILES notation for 4a,6-dibutyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The canonical SMILES for 4a,6-dibutyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is CCCCN1CC2(O)OOC(c3ccccc3)(c3ccccc3)CC2(CCCC)C1=O.
What is the InChIKey of 4a,6-dibutyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The InChIKey is OWOGLPZTSPVEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-3-5-17-24-19-25(21-13-9-7-10-14-21,22-15-11-8-12-16-22)30-31-26(24,29)20-27(23(24)28)18-6-4-2/h7-16,29H,3-6,17-20H2,1-2H3.
What are the key properties of 4a,6-dibutyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
4a,6-dibutyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one has a molecular weight of 423.55 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,6-dibutyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is sourced from PubChem (CID 139219063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).