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

C29H31NO4 — CID 139219054

IUPAC6-benzyl-4a-butyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCCCCC12CC(c3ccccc3)(c3ccccc3)OOC1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C29H31NO4/c1-2-3-19-27-21-28(24-15-9-5-10-16-24,25-17-11-6-12-18-25)33-34-29(27,32)22-30(26(27)31)20-23-13-7-4-8-14-23/h4-18,32H,2-3,19-22H2,1H3
InChIKeyNVEYDYAPFKARMK-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.19
Rot. Bonds7

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

6-benzyl-4a-butyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (PubChem CID 139219054) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 6-benzyl-4a-butyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one.

Molecular Properties

Compound Name6-benzyl-4a-butyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
PubChem CID139219054
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name6-benzyl-4a-butyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCCCCC12CC(c3ccccc3)(c3ccccc3)OOC1(O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C29H31NO4/c1-2-3-19-27-21-28(24-15-9-5-10-16-24,25-17-11-6-12-18-25)33-34-29(27,32)22-30(26(27)31)20-23-13-7-4-8-14-23/h4-18,32H,2-3,19-22H2,1H3
InChIKeyNVEYDYAPFKARMK-UHFFFAOYSA-N
XLogP5.19
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.19
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-butyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The IUPAC name of 6-benzyl-4a-butyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (CID 139219054) is 6-benzyl-4a-butyl-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-butyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The canonical SMILES for 6-benzyl-4a-butyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is CCCCC12CC(c3ccccc3)(c3ccccc3)OOC1(O)CN(Cc1ccccc1)C2=O.
What is the InChIKey of 6-benzyl-4a-butyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The InChIKey is NVEYDYAPFKARMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-2-3-19-27-21-28(24-15-9-5-10-16-24,25-17-11-6-12-18-25)33-34-29(27,32)22-30(26(27)31)20-23-13-7-4-8-14-23/h4-18,32H,2-3,19-22H2,1H3.
What are the key properties of 6-benzyl-4a-butyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
6-benzyl-4a-butyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one has a molecular weight of 457.57 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4a-butyl-7a-hydroxy-3,3-diphenyl-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is sourced from PubChem (CID 139219054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).