butyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate

C26H31NO6 — CID 101086248

IUPACbutyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCCCOC(=O)C12CN(C(C)=O)CCC1(O)OOC(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C26H31NO6/c1-3-4-17-31-23(29)24-18-25(21-11-7-5-8-12-21,22-13-9-6-10-14-22)32-33-26(24,30)15-16-27(19-24)20(2)28/h5-14,30H,3-4,15-19H2,1-2H3
InChIKeyMPZREGOQZQAORN-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.55
Rot. Bonds6

About butyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate

butyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (PubChem CID 101086248) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is butyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate.

Molecular Properties

Compound Namebutyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
PubChem CID101086248
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Namebutyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCCCOC(=O)C12CN(C(C)=O)CCC1(O)OOC(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C26H31NO6/c1-3-4-17-31-23(29)24-18-25(21-11-7-5-8-12-21,22-13-9-6-10-14-22)32-33-26(24,30)15-16-27(19-24)20(2)28/h5-14,30H,3-4,15-19H2,1-2H3
InChIKeyMPZREGOQZQAORN-UHFFFAOYSA-N
XLogP3.55
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The IUPAC name of butyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (CID 101086248) is butyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate.
What is the SMILES notation for butyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The canonical SMILES for butyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is CCCCOC(=O)C12CN(C(C)=O)CCC1(O)OOC(c1ccccc1)(c1ccccc1)C2.
What is the InChIKey of butyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The InChIKey is MPZREGOQZQAORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6/c1-3-4-17-31-23(29)24-18-25(21-11-7-5-8-12-21,22-13-9-6-10-14-22)32-33-26(24,30)15-16-27(19-24)20(2)28/h5-14,30H,3-4,15-19H2,1-2H3.
What are the key properties of butyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
butyl 6-acetyl-8a-hydroxy-3,3-diphenyl-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 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is sourced from PubChem (CID 101086248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).