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

C27H25NO6 — CID 15307100

IUPACmethyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCOC(=O)C12CN(Cc3ccccc3)C(=O)C1(O)OOC(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C27H25NO6/c1-32-24(30)25-18-26(21-13-7-3-8-14-21,22-15-9-4-10-16-22)33-34-27(25,31)23(29)28(19-25)17-20-11-5-2-6-12-20/h2-16,31H,17-19H2,1H3
InChIKeyWBONQUBVWQVEOO-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.17
Rot. Bonds5

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

methyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (PubChem CID 15307100) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is methyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
PubChem CID15307100
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Namemethyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCOC(=O)C12CN(Cc3ccccc3)C(=O)C1(O)OOC(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C27H25NO6/c1-32-24(30)25-18-26(21-13-7-3-8-14-21,22-15-9-4-10-16-22)33-34-27(25,31)23(29)28(19-25)17-20-11-5-2-6-12-20/h2-16,31H,17-19H2,1H3
InChIKeyWBONQUBVWQVEOO-UHFFFAOYSA-N
XLogP3.17
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.17
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 methyl 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 methyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (CID 15307100) is methyl 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 methyl 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 methyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is COC(=O)C12CN(Cc3ccccc3)C(=O)C1(O)OOC(c1ccccc1)(c1ccccc1)C2.
What is the InChIKey of methyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The InChIKey is WBONQUBVWQVEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6/c1-32-24(30)25-18-26(21-13-7-3-8-14-21,22-15-9-4-10-16-22)33-34-27(25,31)23(29)28(19-25)17-20-11-5-2-6-12-20/h2-16,31H,17-19H2,1H3.
What are the key properties of methyl 6-benzyl-7a-hydroxy-7-oxo-3,3-diphenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
methyl 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 459.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 15307100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).