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

C26H31NO6 — CID 101086245

IUPACethyl 6-acetyl-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(C)=O)CCC1(O)OOC(c1ccc(C)cc1)(c1ccc(C)cc1)C2
InChIInChI=1S/C26H31NO6/c1-5-31-23(29)24-16-25(21-10-6-18(2)7-11-21,22-12-8-19(3)9-13-22)32-33-26(24,30)14-15-27(17-24)20(4)28/h6-13,30H,5,14-17H2,1-4H3
InChIKeyLEKWUYUXPNPICE-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.39
Rot. Bonds4

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

ethyl 6-acetyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (PubChem CID 101086245) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 6-acetyl-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-acetyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
PubChem CID101086245
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Nameethyl 6-acetyl-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(C)=O)CCC1(O)OOC(c1ccc(C)cc1)(c1ccc(C)cc1)C2
InChIInChI=1S/C26H31NO6/c1-5-31-23(29)24-16-25(21-10-6-18(2)7-11-21,22-12-8-19(3)9-13-22)32-33-26(24,30)14-15-27(17-24)20(4)28/h6-13,30H,5,14-17H2,1-4H3
InChIKeyLEKWUYUXPNPICE-UHFFFAOYSA-N
XLogP3.39
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

CID 11248777
CID 11248777
CID 11352140
CID 11352140
CID 101086239
CID 101086239
CID 101086242
CID 101086242
CID 101086243
CID 101086243
CID 101086244
CID 101086244
CID 101086246
CID 101086246
CID 101086247
CID 101086247
CID 101086248
CID 101086248
CID 134928778
CID 134928778
CID 102070656
CID 102070656
CID 70323058
CID 70323058

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-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-acetyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (CID 101086245) is ethyl 6-acetyl-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-acetyl-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-acetyl-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(C)=O)CCC1(O)OOC(c1ccc(C)cc1)(c1ccc(C)cc1)C2.
What is the InChIKey of ethyl 6-acetyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The InChIKey is LEKWUYUXPNPICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6/c1-5-31-23(29)24-16-25(21-10-6-18(2)7-11-21,22-12-8-19(3)9-13-22)32-33-26(24,30)14-15-27(17-24)20(4)28/h6-13,30H,5,14-17H2,1-4H3.
What are the key properties of ethyl 6-acetyl-8a-hydroxy-3,3-bis(4-methylphenyl)-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
ethyl 6-acetyl-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 453.54 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-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 101086245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).