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

C28H29NO4 — CID 139219069

IUPAC6-benzyl-7a-hydroxy-4a-methyl-3,3-bis(4-methylphenyl)-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCc1ccc(C2(c3ccc(C)cc3)CC3(C)C(=O)N(Cc4ccccc4)CC3(O)OO2)cc1
InChIInChI=1S/C28H29NO4/c1-20-9-13-23(14-10-20)27(24-15-11-21(2)12-16-24)18-26(3)25(30)29(19-28(26,31)33-32-27)17-22-7-5-4-6-8-22/h4-16,31H,17-19H2,1-3H3
InChIKeyFUBKVOBLBMRDEW-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.64
Rot. Bonds4

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

6-benzyl-7a-hydroxy-4a-methyl-3,3-bis(4-methylphenyl)-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (PubChem CID 139219069) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 6-benzyl-7a-hydroxy-4a-methyl-3,3-bis(4-methylphenyl)-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one.

Molecular Properties

Compound Name6-benzyl-7a-hydroxy-4a-methyl-3,3-bis(4-methylphenyl)-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
PubChem CID139219069
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name6-benzyl-7a-hydroxy-4a-methyl-3,3-bis(4-methylphenyl)-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one
SMILESCc1ccc(C2(c3ccc(C)cc3)CC3(C)C(=O)N(Cc4ccccc4)CC3(O)OO2)cc1
InChIInChI=1S/C28H29NO4/c1-20-9-13-23(14-10-20)27(24-15-11-21(2)12-16-24)18-26(3)25(30)29(19-28(26,31)33-32-27)17-22-7-5-4-6-8-22/h4-16,31H,17-19H2,1-3H3
InChIKeyFUBKVOBLBMRDEW-UHFFFAOYSA-N
XLogP4.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.64
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-bis(4-methylphenyl)-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The IUPAC name of 6-benzyl-7a-hydroxy-4a-methyl-3,3-bis(4-methylphenyl)-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one (CID 139219069) is 6-benzyl-7a-hydroxy-4a-methyl-3,3-bis(4-methylphenyl)-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-bis(4-methylphenyl)-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The canonical SMILES for 6-benzyl-7a-hydroxy-4a-methyl-3,3-bis(4-methylphenyl)-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is Cc1ccc(C2(c3ccc(C)cc3)CC3(C)C(=O)N(Cc4ccccc4)CC3(O)OO2)cc1.
What is the InChIKey of 6-benzyl-7a-hydroxy-4a-methyl-3,3-bis(4-methylphenyl)-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
The InChIKey is FUBKVOBLBMRDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-20-9-13-23(14-10-20)27(24-15-11-21(2)12-16-24)18-26(3)25(30)29(19-28(26,31)33-32-27)17-22-7-5-4-6-8-22/h4-16,31H,17-19H2,1-3H3.
What are the key properties of 6-benzyl-7a-hydroxy-4a-methyl-3,3-bis(4-methylphenyl)-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one?
6-benzyl-7a-hydroxy-4a-methyl-3,3-bis(4-methylphenyl)-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one has a molecular weight of 443.54 g/mol, XLogP of 4.64, 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-bis(4-methylphenyl)-4,7-dihydro-[1,2]dioxino[3,4-c]pyrrol-5-one is sourced from PubChem (CID 139219069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).