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

C24H27NO6 — CID 101086244

IUPACethyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCOC(=O)C12CN(C(C)=O)CCC1(O)OOC(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C24H27NO6/c1-3-29-21(27)22-16-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)30-31-24(22,28)14-15-25(17-22)18(2)26/h4-13,28H,3,14-17H2,1-2H3
InChIKeyOSVGMXGWOFABPV-UHFFFAOYSA-N
MW425.48 g/mol
LogP2.77
Rot. Bonds4

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

ethyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (PubChem CID 101086244) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is ethyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
PubChem CID101086244
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Nameethyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCOC(=O)C12CN(C(C)=O)CCC1(O)OOC(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C24H27NO6/c1-3-29-21(27)22-16-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)30-31-24(22,28)14-15-25(17-22)18(2)26/h4-13,28H,3,14-17H2,1-2H3
InChIKeyOSVGMXGWOFABPV-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
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-acetyl-8a-hydroxy-3,3-diphenyl-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-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (CID 101086244) is ethyl 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 ethyl 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 ethyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is CCOC(=O)C12CN(C(C)=O)CCC1(O)OOC(c1ccccc1)(c1ccccc1)C2.
What is the InChIKey of ethyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The InChIKey is OSVGMXGWOFABPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6/c1-3-29-21(27)22-16-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)30-31-24(22,28)14-15-25(17-22)18(2)26/h4-13,28H,3,14-17H2,1-2H3.
What are the key properties of ethyl 6-acetyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
ethyl 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 425.48 g/mol, XLogP of 2.77, 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-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is sourced from PubChem (CID 101086244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).