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

C30H31NO6 — CID 11038417

IUPACethyl 6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)C12CN(Cc3ccccc3)C(=O)C1(O)OOC(c1ccc(C)cc1)(c1ccc(C)cc1)C2
InChIInChI=1S/C30H31NO6/c1-4-35-27(33)28-19-29(24-14-10-21(2)11-15-24,25-16-12-22(3)13-17-25)36-37-30(28,34)26(32)31(20-28)18-23-8-6-5-7-9-23/h5-17,34H,4,18-20H2,1-3H3
InChIKeyOSASVASTBZIBHS-UHFFFAOYSA-N
MW501.58 g/mol
LogP4.18
Rot. Bonds6

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

ethyl 6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (PubChem CID 11038417) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is ethyl 6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
PubChem CID11038417
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Nameethyl 6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
SMILESCCOC(=O)C12CN(Cc3ccccc3)C(=O)C1(O)OOC(c1ccc(C)cc1)(c1ccc(C)cc1)C2
InChIInChI=1S/C30H31NO6/c1-4-35-27(33)28-19-29(24-14-10-21(2)11-15-24,25-16-12-22(3)13-17-25)36-37-30(28,34)26(32)31(20-28)18-23-8-6-5-7-9-23/h5-17,34H,4,18-20H2,1-3H3
InChIKeyOSASVASTBZIBHS-UHFFFAOYSA-N
XLogP4.18
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.18
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-3,3-bis(4-methylphenyl)-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The IUPAC name of ethyl 6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate (CID 11038417) is ethyl 6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate.
What is the SMILES notation for ethyl 6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The canonical SMILES for ethyl 6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is CCOC(=O)C12CN(Cc3ccccc3)C(=O)C1(O)OOC(c1ccc(C)cc1)(c1ccc(C)cc1)C2.
What is the InChIKey of ethyl 6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
The InChIKey is OSASVASTBZIBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-4-35-27(33)28-19-29(24-14-10-21(2)11-15-24,25-16-12-22(3)13-17-25)36-37-30(28,34)26(32)31(20-28)18-23-8-6-5-7-9-23/h5-17,34H,4,18-20H2,1-3H3.
What are the key properties of ethyl 6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate?
ethyl 6-benzyl-7a-hydroxy-3,3-bis(4-methylphenyl)-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate has a molecular weight of 501.58 g/mol, XLogP of 4.18, 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-3,3-bis(4-methylphenyl)-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate is sourced from PubChem (CID 11038417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).