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

C24H29NO4 — CID 139219061

IUPAC6-butyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCCCCN1CC2(O)OOC(c3ccccc3)(c3ccccc3)CC2(CC)C1=O
InChIInChI=1S/C24H29NO4/c1-3-5-16-25-18-24(27)22(4-2,21(25)26)17-23(28-29-24,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,27H,3-5,16-18H2,1-2H3
InChIKeyZBCIQPHAZSOKGW-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.01
Rot. Bonds6

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

6-butyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (PubChem CID 139219061) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 6-butyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one.

Molecular Properties

Compound Name6-butyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
PubChem CID139219061
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name6-butyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCCCCN1CC2(O)OOC(c3ccccc3)(c3ccccc3)CC2(CC)C1=O
InChIInChI=1S/C24H29NO4/c1-3-5-16-25-18-24(27)22(4-2,21(25)26)17-23(28-29-24,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,27H,3-5,16-18H2,1-2H3
InChIKeyZBCIQPHAZSOKGW-UHFFFAOYSA-N
XLogP4.01
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.01
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-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The IUPAC name of 6-butyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (CID 139219061) is 6-butyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one.
What is the SMILES notation for 6-butyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The canonical SMILES for 6-butyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is CCCCN1CC2(O)OOC(c3ccccc3)(c3ccccc3)CC2(CC)C1=O.
What is the InChIKey of 6-butyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The InChIKey is ZBCIQPHAZSOKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-3-5-16-25-18-24(27)22(4-2,21(25)26)17-23(28-29-24,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,27H,3-5,16-18H2,1-2H3.
What are the key properties of 6-butyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
6-butyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one has a molecular weight of 395.50 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is sourced from PubChem (CID 139219061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).