ethyl 6-benzoyl-8a-hydroxy-3-methyl-3-phenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate

C24H27NO6 — CID 101086242

IUPACethyl 6-benzoyl-8a-hydroxy-3-methyl-3-phenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCOC(=O)C12CN(C(=O)c3ccccc3)CCC1(O)OOC(C)(c1ccccc1)C2
InChIInChI=1S/C24H27NO6/c1-3-29-21(27)23-16-22(2,19-12-8-5-9-13-19)30-31-24(23,28)14-15-25(17-23)20(26)18-10-6-4-7-11-18/h4-13,28H,3,14-17H2,1-2H3
InChIKeyHDIQREUEORAZHH-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.04
Rot. Bonds4

About ethyl 6-benzoyl-8a-hydroxy-3-methyl-3-phenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate

ethyl 6-benzoyl-8a-hydroxy-3-methyl-3-phenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (PubChem CID 101086242) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is ethyl 6-benzoyl-8a-hydroxy-3-methyl-3-phenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzoyl-8a-hydroxy-3-methyl-3-phenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
PubChem CID101086242
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Nameethyl 6-benzoyl-8a-hydroxy-3-methyl-3-phenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCOC(=O)C12CN(C(=O)c3ccccc3)CCC1(O)OOC(C)(c1ccccc1)C2
InChIInChI=1S/C24H27NO6/c1-3-29-21(27)23-16-22(2,19-12-8-5-9-13-19)30-31-24(23,28)14-15-25(17-23)20(26)18-10-6-4-7-11-18/h4-13,28H,3,14-17H2,1-2H3
InChIKeyHDIQREUEORAZHH-UHFFFAOYSA-N
XLogP3.04
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzoyl-8a-hydroxy-3-methyl-3-phenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The IUPAC name of ethyl 6-benzoyl-8a-hydroxy-3-methyl-3-phenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (CID 101086242) is ethyl 6-benzoyl-8a-hydroxy-3-methyl-3-phenyl-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-methyl-3-phenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The canonical SMILES for ethyl 6-benzoyl-8a-hydroxy-3-methyl-3-phenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is CCOC(=O)C12CN(C(=O)c3ccccc3)CCC1(O)OOC(C)(c1ccccc1)C2.
What is the InChIKey of ethyl 6-benzoyl-8a-hydroxy-3-methyl-3-phenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The InChIKey is HDIQREUEORAZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6/c1-3-29-21(27)23-16-22(2,19-12-8-5-9-13-19)30-31-24(23,28)14-15-25(17-23)20(26)18-10-6-4-7-11-18/h4-13,28H,3,14-17H2,1-2H3.
What are the key properties of ethyl 6-benzoyl-8a-hydroxy-3-methyl-3-phenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
ethyl 6-benzoyl-8a-hydroxy-3-methyl-3-phenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 3.04, 4 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-methyl-3-phenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is sourced from PubChem (CID 101086242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).