ditert-butyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate

C33H33NO6 — CID 11497534

IUPACditert-butyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate
SMILESCc1cccc(C)c1/N=C1\OC2(C(=O)c3cccc4cccc2c34)C(C(=O)OC(C)(C)C)=C1C(=O)OC(C)(C)C
InChIInChI=1S/C33H33NO6/c1-18-12-9-13-19(2)26(18)34-28-24(29(36)39-31(3,4)5)25(30(37)40-32(6,7)8)33(38-28)22-17-11-15-20-14-10-16-21(23(20)22)27(33)35/h9-17H,1-8H3/b34-28-
InChIKeyFOPRUXGVMDXARJ-BFYITVNDSA-N
MW539.63 g/mol
LogP6.59
Rot. Bonds3

About ditert-butyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate

ditert-butyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate (PubChem CID 11497534) has the molecular formula C33H33NO6 and a molecular weight of 539.63 g/mol. Its IUPAC name is ditert-butyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate
PubChem CID11497534
Molecular FormulaC33H33NO6
Molecular Weight539.63 g/mol
Exact Mass539.23
IUPAC Nameditert-butyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate
SMILESCc1cccc(C)c1/N=C1\OC2(C(=O)c3cccc4cccc2c34)C(C(=O)OC(C)(C)C)=C1C(=O)OC(C)(C)C
InChIInChI=1S/C33H33NO6/c1-18-12-9-13-19(2)26(18)34-28-24(29(36)39-31(3,4)5)25(30(37)40-32(6,7)8)33(38-28)22-17-11-15-20-14-10-16-21(23(20)22)27(33)35/h9-17H,1-8H3/b34-28-
InChIKeyFOPRUXGVMDXARJ-BFYITVNDSA-N
XLogP6.59
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate?
The IUPAC name of ditert-butyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate (CID 11497534) is ditert-butyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate.
What is the SMILES notation for ditert-butyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate?
The canonical SMILES for ditert-butyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate is Cc1cccc(C)c1/N=C1\OC2(C(=O)c3cccc4cccc2c34)C(C(=O)OC(C)(C)C)=C1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate?
The InChIKey is FOPRUXGVMDXARJ-BFYITVNDSA-N. The full InChI is InChI=1S/C33H33NO6/c1-18-12-9-13-19(2)26(18)34-28-24(29(36)39-31(3,4)5)25(30(37)40-32(6,7)8)33(38-28)22-17-11-15-20-14-10-16-21(23(20)22)27(33)35/h9-17H,1-8H3/b34-28-.
What are the key properties of ditert-butyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate?
ditert-butyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate has a molecular weight of 539.63 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate is sourced from PubChem (CID 11497534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).