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

C28H29NO4 — CID 139219053

IUPAC6-benzyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCCCC12CC(c3ccccc3)(c3ccccc3)OOC1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C28H29NO4/c1-2-18-26-20-27(23-14-8-4-9-15-23,24-16-10-5-11-17-24)32-33-28(26,31)21-29(25(26)30)19-22-12-6-3-7-13-22/h3-17,31H,2,18-21H2,1H3
InChIKeyFGKJISCGDBWPFC-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.80
Rot. Bonds6

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

6-benzyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (PubChem CID 139219053) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 6-benzyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one.

Molecular Properties

Compound Name6-benzyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
PubChem CID139219053
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name6-benzyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCCCC12CC(c3ccccc3)(c3ccccc3)OOC1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C28H29NO4/c1-2-18-26-20-27(23-14-8-4-9-15-23,24-16-10-5-11-17-24)32-33-28(26,31)21-29(25(26)30)19-22-12-6-3-7-13-22/h3-17,31H,2,18-21H2,1H3
InChIKeyFGKJISCGDBWPFC-UHFFFAOYSA-N
XLogP4.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.80
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-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The IUPAC name of 6-benzyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (CID 139219053) is 6-benzyl-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-benzyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The canonical SMILES for 6-benzyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is CCCC12CC(c3ccccc3)(c3ccccc3)OOC1(O)CN(Cc1ccccc1)C2=O.
What is the InChIKey of 6-benzyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The InChIKey is FGKJISCGDBWPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-2-18-26-20-27(23-14-8-4-9-15-23,24-16-10-5-11-17-24)32-33-28(26,31)21-29(25(26)30)19-22-12-6-3-7-13-22/h3-17,31H,2,18-21H2,1H3.
What are the key properties of 6-benzyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
6-benzyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one has a molecular weight of 443.54 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-7a-hydroxy-3,3-diphenyl-4a-propyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is sourced from PubChem (CID 139219053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).