3-O,4-O-ditert-butyl 5-O-ethyl 2-(4-methylphenyl)-5-phenyl-2H-furan-3,4,5-tricarboxylate

C30H36O7 — CID 101455035

IUPAC3-O,4-O-ditert-butyl 5-O-ethyl 2-(4-methylphenyl)-5-phenyl-2H-furan-3,4,5-tricarboxylate
SMILESCCOC(=O)C1(c2ccccc2)OC(c2ccc(C)cc2)C(C(=O)OC(C)(C)C)=C1C(=O)OC(C)(C)C
InChIInChI=1S/C30H36O7/c1-9-34-27(33)30(21-13-11-10-12-14-21)23(26(32)37-29(6,7)8)22(25(31)36-28(3,4)5)24(35-30)20-17-15-19(2)16-18-20/h10-18,24H,9H2,1-8H3
InChIKeyDZOISFONJYJSQB-UHFFFAOYSA-N
MW508.61 g/mol
LogP5.50
Rot. Bonds6

About 3-O,4-O-ditert-butyl 5-O-ethyl 2-(4-methylphenyl)-5-phenyl-2H-furan-3,4,5-tricarboxylate

3-O,4-O-ditert-butyl 5-O-ethyl 2-(4-methylphenyl)-5-phenyl-2H-furan-3,4,5-tricarboxylate (PubChem CID 101455035) has the molecular formula C30H36O7 and a molecular weight of 508.61 g/mol. Its IUPAC name is 3-O,4-O-ditert-butyl 5-O-ethyl 2-(4-methylphenyl)-5-phenyl-2H-furan-3,4,5-tricarboxylate.

Molecular Properties

Compound Name3-O,4-O-ditert-butyl 5-O-ethyl 2-(4-methylphenyl)-5-phenyl-2H-furan-3,4,5-tricarboxylate
PubChem CID101455035
Molecular FormulaC30H36O7
Molecular Weight508.61 g/mol
Exact Mass508.25
IUPAC Name3-O,4-O-ditert-butyl 5-O-ethyl 2-(4-methylphenyl)-5-phenyl-2H-furan-3,4,5-tricarboxylate
SMILESCCOC(=O)C1(c2ccccc2)OC(c2ccc(C)cc2)C(C(=O)OC(C)(C)C)=C1C(=O)OC(C)(C)C
InChIInChI=1S/C30H36O7/c1-9-34-27(33)30(21-13-11-10-12-14-21)23(26(32)37-29(6,7)8)22(25(31)36-28(3,4)5)24(35-30)20-17-15-19(2)16-18-20/h10-18,24H,9H2,1-8H3
InChIKeyDZOISFONJYJSQB-UHFFFAOYSA-N
XLogP5.50
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-O,4-O-ditert-butyl 5-O-ethyl 2-(4-methylphenyl)-5-phenyl-2H-furan-3,4,5-tricarboxylate with MolForge

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Related Compounds

trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 139247049
ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
ethyl 2,6-diphenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate
CID 102455631
ethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate
CID 117059885
diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate
CID 132536299
dimethyl 5,5-dimethyl-2-(4-methylphenyl)-2H-furan-3,4-dicarboxylate
CID 177414225
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl 2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 170387451
ethyl 2-ethyl-1-phenylcyclopropane-1-carboxylate
CID 13245327
ethyl 2-fluoro-3-methyl-3-phenyloxirane-2-carboxylate
CID 102173659
tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 51050745

Frequently Asked Questions

What is the IUPAC name of 3-O,4-O-ditert-butyl 5-O-ethyl 2-(4-methylphenyl)-5-phenyl-2H-furan-3,4,5-tricarboxylate?
The IUPAC name of 3-O,4-O-ditert-butyl 5-O-ethyl 2-(4-methylphenyl)-5-phenyl-2H-furan-3,4,5-tricarboxylate (CID 101455035) is 3-O,4-O-ditert-butyl 5-O-ethyl 2-(4-methylphenyl)-5-phenyl-2H-furan-3,4,5-tricarboxylate.
What is the SMILES notation for 3-O,4-O-ditert-butyl 5-O-ethyl 2-(4-methylphenyl)-5-phenyl-2H-furan-3,4,5-tricarboxylate?
The canonical SMILES for 3-O,4-O-ditert-butyl 5-O-ethyl 2-(4-methylphenyl)-5-phenyl-2H-furan-3,4,5-tricarboxylate is CCOC(=O)C1(c2ccccc2)OC(c2ccc(C)cc2)C(C(=O)OC(C)(C)C)=C1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O,4-O-ditert-butyl 5-O-ethyl 2-(4-methylphenyl)-5-phenyl-2H-furan-3,4,5-tricarboxylate?
The InChIKey is DZOISFONJYJSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O7/c1-9-34-27(33)30(21-13-11-10-12-14-21)23(26(32)37-29(6,7)8)22(25(31)36-28(3,4)5)24(35-30)20-17-15-19(2)16-18-20/h10-18,24H,9H2,1-8H3.
What are the key properties of 3-O,4-O-ditert-butyl 5-O-ethyl 2-(4-methylphenyl)-5-phenyl-2H-furan-3,4,5-tricarboxylate?
3-O,4-O-ditert-butyl 5-O-ethyl 2-(4-methylphenyl)-5-phenyl-2H-furan-3,4,5-tricarboxylate has a molecular weight of 508.61 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,4-O-ditert-butyl 5-O-ethyl 2-(4-methylphenyl)-5-phenyl-2H-furan-3,4,5-tricarboxylate is sourced from PubChem (CID 101455035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).