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

C27H33NO6 — CID 101086247

IUPACethyl 8a-hydroxy-3,3-bis(4-methylphenyl)-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCOC(=O)C12CN(C(=O)CC)CCC1(O)OOC(c1ccc(C)cc1)(c1ccc(C)cc1)C2
InChIInChI=1S/C27H33NO6/c1-5-23(29)28-16-15-27(31)25(18-28,24(30)32-6-2)17-26(33-34-27,21-11-7-19(3)8-12-21)22-13-9-20(4)10-14-22/h7-14,31H,5-6,15-18H2,1-4H3
InChIKeyAVRJHYLEHLXHGU-UHFFFAOYSA-N
MW467.56 g/mol
LogP3.78
Rot. Bonds5

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

ethyl 8a-hydroxy-3,3-bis(4-methylphenyl)-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (PubChem CID 101086247) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is ethyl 8a-hydroxy-3,3-bis(4-methylphenyl)-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl 8a-hydroxy-3,3-bis(4-methylphenyl)-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
PubChem CID101086247
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Nameethyl 8a-hydroxy-3,3-bis(4-methylphenyl)-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCOC(=O)C12CN(C(=O)CC)CCC1(O)OOC(c1ccc(C)cc1)(c1ccc(C)cc1)C2
InChIInChI=1S/C27H33NO6/c1-5-23(29)28-16-15-27(31)25(18-28,24(30)32-6-2)17-26(33-34-27,21-11-7-19(3)8-12-21)22-13-9-20(4)10-14-22/h7-14,31H,5-6,15-18H2,1-4H3
InChIKeyAVRJHYLEHLXHGU-UHFFFAOYSA-N
XLogP3.78
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.78
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 8a-hydroxy-3,3-bis(4-methylphenyl)-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The IUPAC name of ethyl 8a-hydroxy-3,3-bis(4-methylphenyl)-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (CID 101086247) is ethyl 8a-hydroxy-3,3-bis(4-methylphenyl)-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl 8a-hydroxy-3,3-bis(4-methylphenyl)-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The canonical SMILES for ethyl 8a-hydroxy-3,3-bis(4-methylphenyl)-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is CCOC(=O)C12CN(C(=O)CC)CCC1(O)OOC(c1ccc(C)cc1)(c1ccc(C)cc1)C2.
What is the InChIKey of ethyl 8a-hydroxy-3,3-bis(4-methylphenyl)-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The InChIKey is AVRJHYLEHLXHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO6/c1-5-23(29)28-16-15-27(31)25(18-28,24(30)32-6-2)17-26(33-34-27,21-11-7-19(3)8-12-21)22-13-9-20(4)10-14-22/h7-14,31H,5-6,15-18H2,1-4H3.
What are the key properties of ethyl 8a-hydroxy-3,3-bis(4-methylphenyl)-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
ethyl 8a-hydroxy-3,3-bis(4-methylphenyl)-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate has a molecular weight of 467.56 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8a-hydroxy-3,3-bis(4-methylphenyl)-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is sourced from PubChem (CID 101086247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).