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

C26H25NO4 — CID 102168872

IUPAC6-benzyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCC12CC(c3ccccc3)(c3ccccc3)OOC1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C26H25NO4/c1-24-18-25(21-13-7-3-8-14-21,22-15-9-4-10-16-22)30-31-26(24,29)19-27(23(24)28)17-20-11-5-2-6-12-20/h2-16,29H,17-19H2,1H3
InChIKeySZBDZYGFPLSTNL-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.02
Rot. Bonds4

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

6-benzyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (PubChem CID 102168872) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 6-benzyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one.

Molecular Properties

Compound Name6-benzyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
PubChem CID102168872
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name6-benzyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCC12CC(c3ccccc3)(c3ccccc3)OOC1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C26H25NO4/c1-24-18-25(21-13-7-3-8-14-21,22-15-9-4-10-16-22)30-31-26(24,29)19-27(23(24)28)17-20-11-5-2-6-12-20/h2-16,29H,17-19H2,1H3
InChIKeySZBDZYGFPLSTNL-UHFFFAOYSA-N
XLogP4.02
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.02
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-benzyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The IUPAC name of 6-benzyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (CID 102168872) is 6-benzyl-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-benzyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The canonical SMILES for 6-benzyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is CC12CC(c3ccccc3)(c3ccccc3)OOC1(O)CN(Cc1ccccc1)C2=O.
What is the InChIKey of 6-benzyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The InChIKey is SZBDZYGFPLSTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-24-18-25(21-13-7-3-8-14-21,22-15-9-4-10-16-22)30-31-26(24,29)19-27(23(24)28)17-20-11-5-2-6-12-20/h2-16,29H,17-19H2,1H3.
What are the key properties of 6-benzyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
6-benzyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one has a molecular weight of 415.49 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-7a-hydroxy-4a-methyl-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is sourced from PubChem (CID 102168872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).