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

C25H31NO4 — CID 139219062

IUPAC6-butyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCCCCN1CC2(O)OOC(c3ccccc3)(c3ccccc3)CC2(CCC)C1=O
InChIInChI=1S/C25H31NO4/c1-3-5-17-26-19-25(28)23(16-4-2,22(26)27)18-24(29-30-25,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,28H,3-5,16-19H2,1-2H3
InChIKeyOWLVXNIAQVNJHL-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.40
Rot. Bonds7

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

6-butyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (PubChem CID 139219062) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 6-butyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one.

Molecular Properties

Compound Name6-butyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
PubChem CID139219062
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name6-butyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCCCCN1CC2(O)OOC(c3ccccc3)(c3ccccc3)CC2(CCC)C1=O
InChIInChI=1S/C25H31NO4/c1-3-5-17-26-19-25(28)23(16-4-2,22(26)27)18-24(29-30-25,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,28H,3-5,16-19H2,1-2H3
InChIKeyOWLVXNIAQVNJHL-UHFFFAOYSA-N
XLogP4.40
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.40
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-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The IUPAC name of 6-butyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (CID 139219062) is 6-butyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one.
What is the SMILES notation for 6-butyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The canonical SMILES for 6-butyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is CCCCN1CC2(O)OOC(c3ccccc3)(c3ccccc3)CC2(CCC)C1=O.
What is the InChIKey of 6-butyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The InChIKey is OWLVXNIAQVNJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-3-5-17-26-19-25(28)23(16-4-2,22(26)27)18-24(29-30-25,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,28H,3-5,16-19H2,1-2H3.
What are the key properties of 6-butyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
6-butyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one has a molecular weight of 409.53 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is sourced from PubChem (CID 139219062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).