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

C29H29NO6 — CID 11248777

IUPACethyl 6-benzoyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCOC(=O)C12CN(C(=O)c3ccccc3)CCC1(O)OOC(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C29H29NO6/c1-2-34-26(32)27-20-28(23-14-8-4-9-15-23,24-16-10-5-11-17-24)35-36-29(27,33)18-19-30(21-27)25(31)22-12-6-3-7-13-22/h3-17,33H,2,18-21H2,1H3
InChIKeySAMNNKDYGWWIGF-UHFFFAOYSA-N
MW487.55 g/mol
LogP4.07
Rot. Bonds5

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

ethyl 6-benzoyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (PubChem CID 11248777) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is ethyl 6-benzoyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzoyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
PubChem CID11248777
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Nameethyl 6-benzoyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCOC(=O)C12CN(C(=O)c3ccccc3)CCC1(O)OOC(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C29H29NO6/c1-2-34-26(32)27-20-28(23-14-8-4-9-15-23,24-16-10-5-11-17-24)35-36-29(27,33)18-19-30(21-27)25(31)22-12-6-3-7-13-22/h3-17,33H,2,18-21H2,1H3
InChIKeySAMNNKDYGWWIGF-UHFFFAOYSA-N
XLogP4.07
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 54.07
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-benzoyl-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-benzoyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (CID 11248777) is ethyl 6-benzoyl-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-benzoyl-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-benzoyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is CCOC(=O)C12CN(C(=O)c3ccccc3)CCC1(O)OOC(c1ccccc1)(c1ccccc1)C2.
What is the InChIKey of ethyl 6-benzoyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The InChIKey is SAMNNKDYGWWIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6/c1-2-34-26(32)27-20-28(23-14-8-4-9-15-23,24-16-10-5-11-17-24)35-36-29(27,33)18-19-30(21-27)25(31)22-12-6-3-7-13-22/h3-17,33H,2,18-21H2,1H3.
What are the key properties of ethyl 6-benzoyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
ethyl 6-benzoyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate has a molecular weight of 487.55 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzoyl-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is sourced from PubChem (CID 11248777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).