ethyl 6-benzoyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate

C31H33NO6 — CID 101086239

IUPACethyl 6-benzoyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCOC(=O)C12CN(C(=O)c3ccccc3)CCC1(O)OOC(c1ccc(C)cc1)(c1ccc(C)cc1)C2
InChIInChI=1S/C31H33NO6/c1-4-36-28(34)29-20-30(25-14-10-22(2)11-15-25,26-16-12-23(3)13-17-26)37-38-31(29,35)18-19-32(21-29)27(33)24-8-6-5-7-9-24/h5-17,35H,4,18-21H2,1-3H3
InChIKeyJEAQEEBBGHVLGQ-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.68
Rot. Bonds5

About ethyl 6-benzoyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate

ethyl 6-benzoyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (PubChem CID 101086239) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is ethyl 6-benzoyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzoyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
PubChem CID101086239
Molecular FormulaC31H33NO6
Molecular Weight515.61 g/mol
Exact Mass515.23
IUPAC Nameethyl 6-benzoyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCOC(=O)C12CN(C(=O)c3ccccc3)CCC1(O)OOC(c1ccc(C)cc1)(c1ccc(C)cc1)C2
InChIInChI=1S/C31H33NO6/c1-4-36-28(34)29-20-30(25-14-10-22(2)11-15-25,26-16-12-23(3)13-17-26)37-38-31(29,35)18-19-32(21-29)27(33)24-8-6-5-7-9-24/h5-17,35H,4,18-21H2,1-3H3
InChIKeyJEAQEEBBGHVLGQ-UHFFFAOYSA-N
XLogP4.68
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

CID 11248777
CID 11248777
CID 11318916
CID 11318916
CID 11352140
CID 11352140
CID 101086242
CID 101086242
CID 101086243
CID 101086243
CID 101086244
CID 101086244
CID 101086245
CID 101086245
CID 101086246
CID 101086246
CID 101086247
CID 101086247
CID 101086248
CID 101086248
CID 134928778
CID 134928778
CID 102070656
CID 102070656

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzoyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The IUPAC name of ethyl 6-benzoyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (CID 101086239) is ethyl 6-benzoyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl 6-benzoyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The canonical SMILES for ethyl 6-benzoyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is CCOC(=O)C12CN(C(=O)c3ccccc3)CCC1(O)OOC(c1ccc(C)cc1)(c1ccc(C)cc1)C2.
What is the InChIKey of ethyl 6-benzoyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The InChIKey is JEAQEEBBGHVLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO6/c1-4-36-28(34)29-20-30(25-14-10-22(2)11-15-25,26-16-12-23(3)13-17-26)37-38-31(29,35)18-19-32(21-29)27(33)24-8-6-5-7-9-24/h5-17,35H,4,18-21H2,1-3H3.
What are the key properties of ethyl 6-benzoyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
ethyl 6-benzoyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzoyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is sourced from PubChem (CID 101086239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).