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

C23H25NO6 — CID 15307098

IUPACethyl 6-benzyl-7a-hydroxy-3-methyl-7-oxo-3-phenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)C12CN(Cc3ccccc3)C(=O)C1(O)OOC(C)(c1ccccc1)C2
InChIInChI=1S/C23H25NO6/c1-3-28-20(26)22-15-21(2,18-12-8-5-9-13-18)29-30-23(22,27)19(25)24(16-22)14-17-10-6-4-7-11-17/h4-13,27H,3,14-16H2,1-2H3
InChIKeyYSUHOFRKESENBD-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.53
Rot. Bonds5

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

ethyl 6-benzyl-7a-hydroxy-3-methyl-7-oxo-3-phenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (PubChem CID 15307098) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is ethyl 6-benzyl-7a-hydroxy-3-methyl-7-oxo-3-phenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzyl-7a-hydroxy-3-methyl-7-oxo-3-phenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
PubChem CID15307098
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Nameethyl 6-benzyl-7a-hydroxy-3-methyl-7-oxo-3-phenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)C12CN(Cc3ccccc3)C(=O)C1(O)OOC(C)(c1ccccc1)C2
InChIInChI=1S/C23H25NO6/c1-3-28-20(26)22-15-21(2,18-12-8-5-9-13-18)29-30-23(22,27)19(25)24(16-22)14-17-10-6-4-7-11-17/h4-13,27H,3,14-16H2,1-2H3
InChIKeyYSUHOFRKESENBD-UHFFFAOYSA-N
XLogP2.53
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.53
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-3-methyl-7-oxo-3-phenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The IUPAC name of ethyl 6-benzyl-7a-hydroxy-3-methyl-7-oxo-3-phenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (CID 15307098) is ethyl 6-benzyl-7a-hydroxy-3-methyl-7-oxo-3-phenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.
What is the SMILES notation for ethyl 6-benzyl-7a-hydroxy-3-methyl-7-oxo-3-phenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The canonical SMILES for ethyl 6-benzyl-7a-hydroxy-3-methyl-7-oxo-3-phenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is CCOC(=O)C12CN(Cc3ccccc3)C(=O)C1(O)OOC(C)(c1ccccc1)C2.
What is the InChIKey of ethyl 6-benzyl-7a-hydroxy-3-methyl-7-oxo-3-phenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The InChIKey is YSUHOFRKESENBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-3-28-20(26)22-15-21(2,18-12-8-5-9-13-18)29-30-23(22,27)19(25)24(16-22)14-17-10-6-4-7-11-17/h4-13,27H,3,14-16H2,1-2H3.
What are the key properties of ethyl 6-benzyl-7a-hydroxy-3-methyl-7-oxo-3-phenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
ethyl 6-benzyl-7a-hydroxy-3-methyl-7-oxo-3-phenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 2.53, 5 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-3-methyl-7-oxo-3-phenyl-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is sourced from PubChem (CID 15307098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).