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

C23H25NO6 — CID 101086243

IUPACethyl 6-benzoyl-8a-hydroxy-3-phenyl-4,5,7,8-tetrahydro-3H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCOC(=O)C12CC(c3ccccc3)OOC1(O)CCN(C(=O)c1ccccc1)C2
InChIInChI=1S/C23H25NO6/c1-2-28-21(26)22-15-19(17-9-5-3-6-10-17)29-30-23(22,27)13-14-24(16-22)20(25)18-11-7-4-8-12-18/h3-12,19,27H,2,13-16H2,1H3
InChIKeyGLAUDSWKFNTUOM-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.86
Rot. Bonds4

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

ethyl 6-benzoyl-8a-hydroxy-3-phenyl-4,5,7,8-tetrahydro-3H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (PubChem CID 101086243) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is ethyl 6-benzoyl-8a-hydroxy-3-phenyl-4,5,7,8-tetrahydro-3H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzoyl-8a-hydroxy-3-phenyl-4,5,7,8-tetrahydro-3H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
PubChem CID101086243
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Nameethyl 6-benzoyl-8a-hydroxy-3-phenyl-4,5,7,8-tetrahydro-3H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCOC(=O)C12CC(c3ccccc3)OOC1(O)CCN(C(=O)c1ccccc1)C2
InChIInChI=1S/C23H25NO6/c1-2-28-21(26)22-15-19(17-9-5-3-6-10-17)29-30-23(22,27)13-14-24(16-22)20(25)18-11-7-4-8-12-18/h3-12,19,27H,2,13-16H2,1H3
InChIKeyGLAUDSWKFNTUOM-UHFFFAOYSA-N
XLogP2.86
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.86
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-phenyl-4,5,7,8-tetrahydro-3H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The IUPAC name of ethyl 6-benzoyl-8a-hydroxy-3-phenyl-4,5,7,8-tetrahydro-3H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (CID 101086243) is ethyl 6-benzoyl-8a-hydroxy-3-phenyl-4,5,7,8-tetrahydro-3H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl 6-benzoyl-8a-hydroxy-3-phenyl-4,5,7,8-tetrahydro-3H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The canonical SMILES for ethyl 6-benzoyl-8a-hydroxy-3-phenyl-4,5,7,8-tetrahydro-3H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is CCOC(=O)C12CC(c3ccccc3)OOC1(O)CCN(C(=O)c1ccccc1)C2.
What is the InChIKey of ethyl 6-benzoyl-8a-hydroxy-3-phenyl-4,5,7,8-tetrahydro-3H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The InChIKey is GLAUDSWKFNTUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-2-28-21(26)22-15-19(17-9-5-3-6-10-17)29-30-23(22,27)13-14-24(16-22)20(25)18-11-7-4-8-12-18/h3-12,19,27H,2,13-16H2,1H3.
What are the key properties of ethyl 6-benzoyl-8a-hydroxy-3-phenyl-4,5,7,8-tetrahydro-3H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
ethyl 6-benzoyl-8a-hydroxy-3-phenyl-4,5,7,8-tetrahydro-3H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 2.86, 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-phenyl-4,5,7,8-tetrahydro-3H-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is sourced from PubChem (CID 101086243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).