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

C27H27NO4 — CID 139219052

IUPAC6-benzyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCCC12CC(c3ccccc3)(c3ccccc3)OOC1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C27H27NO4/c1-2-25-19-26(22-14-8-4-9-15-22,23-16-10-5-11-17-23)31-32-27(25,30)20-28(24(25)29)18-21-12-6-3-7-13-21/h3-17,30H,2,18-20H2,1H3
InChIKeyMOPYUYVWICPGOV-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.41
Rot. Bonds5

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

6-benzyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (PubChem CID 139219052) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 6-benzyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one.

Molecular Properties

Compound Name6-benzyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
PubChem CID139219052
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name6-benzyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCCC12CC(c3ccccc3)(c3ccccc3)OOC1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C27H27NO4/c1-2-25-19-26(22-14-8-4-9-15-22,23-16-10-5-11-17-23)31-32-27(25,30)20-28(24(25)29)18-21-12-6-3-7-13-21/h3-17,30H,2,18-20H2,1H3
InChIKeyMOPYUYVWICPGOV-UHFFFAOYSA-N
XLogP4.41
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.41
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-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The IUPAC name of 6-benzyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (CID 139219052) is 6-benzyl-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-benzyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The canonical SMILES for 6-benzyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is CCC12CC(c3ccccc3)(c3ccccc3)OOC1(O)CN(Cc1ccccc1)C2=O.
What is the InChIKey of 6-benzyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The InChIKey is MOPYUYVWICPGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-2-25-19-26(22-14-8-4-9-15-22,23-16-10-5-11-17-23)31-32-27(25,30)20-28(24(25)29)18-21-12-6-3-7-13-21/h3-17,30H,2,18-20H2,1H3.
What are the key properties of 6-benzyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
6-benzyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one has a molecular weight of 429.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4a-ethyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is sourced from PubChem (CID 139219052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).