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

C25H29NO6 — CID 101086246

IUPACethyl 8a-hydroxy-3,3-diphenyl-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(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C25H29NO6/c1-3-21(27)26-16-15-25(29)23(18-26,22(28)30-4-2)17-24(31-32-25,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,29H,3-4,15-18H2,1-2H3
InChIKeyMHTAJKZEGOAVAG-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.16
Rot. Bonds5

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

ethyl 8a-hydroxy-3,3-diphenyl-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (PubChem CID 101086246) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is ethyl 8a-hydroxy-3,3-diphenyl-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl 8a-hydroxy-3,3-diphenyl-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
PubChem CID101086246
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Nameethyl 8a-hydroxy-3,3-diphenyl-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(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C25H29NO6/c1-3-21(27)26-16-15-25(29)23(18-26,22(28)30-4-2)17-24(31-32-25,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,29H,3-4,15-18H2,1-2H3
InChIKeyMHTAJKZEGOAVAG-UHFFFAOYSA-N
XLogP3.16
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.16
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-diphenyl-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-diphenyl-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (CID 101086246) is ethyl 8a-hydroxy-3,3-diphenyl-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-diphenyl-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-diphenyl-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(c1ccccc1)(c1ccccc1)C2.
What is the InChIKey of ethyl 8a-hydroxy-3,3-diphenyl-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The InChIKey is MHTAJKZEGOAVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c1-3-21(27)26-16-15-25(29)23(18-26,22(28)30-4-2)17-24(31-32-25,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,29H,3-4,15-18H2,1-2H3.
What are the key properties of ethyl 8a-hydroxy-3,3-diphenyl-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
ethyl 8a-hydroxy-3,3-diphenyl-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 3.16, 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-diphenyl-6-propanoyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is sourced from PubChem (CID 101086246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).