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

C23H27NO4 — CID 139219060

IUPAC6-butyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCCCCN1CC2(O)OOC(c3ccccc3)(c3ccccc3)CC2(C)C1=O
InChIInChI=1S/C23H27NO4/c1-3-4-15-24-17-23(26)21(2,20(24)25)16-22(27-28-23,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,26H,3-4,15-17H2,1-2H3
InChIKeyIDZASVHIJRLVEV-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.62
Rot. Bonds5

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

6-butyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (PubChem CID 139219060) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 6-butyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one.

Molecular Properties

Compound Name6-butyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
PubChem CID139219060
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name6-butyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCCCCN1CC2(O)OOC(c3ccccc3)(c3ccccc3)CC2(C)C1=O
InChIInChI=1S/C23H27NO4/c1-3-4-15-24-17-23(26)21(2,20(24)25)16-22(27-28-23,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,26H,3-4,15-17H2,1-2H3
InChIKeyIDZASVHIJRLVEV-UHFFFAOYSA-N
XLogP3.62
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.62
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-butyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The IUPAC name of 6-butyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (CID 139219060) is 6-butyl-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-butyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The canonical SMILES for 6-butyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is CCCCN1CC2(O)OOC(c3ccccc3)(c3ccccc3)CC2(C)C1=O.
What is the InChIKey of 6-butyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The InChIKey is IDZASVHIJRLVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-3-4-15-24-17-23(26)21(2,20(24)25)16-22(27-28-23,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,26H,3-4,15-17H2,1-2H3.
What are the key properties of 6-butyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
6-butyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one has a molecular weight of 381.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is sourced from PubChem (CID 139219060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).