ethyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate

C28H27NO6 — CID 15307096

IUPACethyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)C12CN(Cc3ccccc3)C(=O)C1(O)OOC(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C28H27NO6/c1-2-33-25(31)26-19-27(22-14-8-4-9-15-22,23-16-10-5-11-17-23)34-35-28(26,32)24(30)29(20-26)18-21-12-6-3-7-13-21/h3-17,32H,2,18-20H2,1H3
InChIKeyAVBLKRZOTVMDJZ-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.56
Rot. Bonds6

About ethyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate

ethyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (PubChem CID 15307096) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is ethyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
PubChem CID15307096
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Nameethyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)C12CN(Cc3ccccc3)C(=O)C1(O)OOC(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C28H27NO6/c1-2-33-25(31)26-19-27(22-14-8-4-9-15-22,23-16-10-5-11-17-23)34-35-28(26,32)24(30)29(20-26)18-21-12-6-3-7-13-21/h3-17,32H,2,18-20H2,1H3
InChIKeyAVBLKRZOTVMDJZ-UHFFFAOYSA-N
XLogP3.56
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.56
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-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The IUPAC name of ethyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (CID 15307096) is ethyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.
What is the SMILES notation for ethyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The canonical SMILES for ethyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is CCOC(=O)C12CN(Cc3ccccc3)C(=O)C1(O)OOC(c1ccccc1)(c1ccccc1)C2.
What is the InChIKey of ethyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The InChIKey is AVBLKRZOTVMDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6/c1-2-33-25(31)26-19-27(22-14-8-4-9-15-22,23-16-10-5-11-17-23)34-35-28(26,32)24(30)29(20-26)18-21-12-6-3-7-13-21/h3-17,32H,2,18-20H2,1H3.
What are the key properties of ethyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
ethyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate has a molecular weight of 473.53 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is sourced from PubChem (CID 15307096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).