tetramethyl 2-phenyl-2H-furan-3,4,5,5-tetracarboxylate

C18H18O9 — CID 12820172

IUPACtetramethyl 2-phenyl-2H-furan-3,4,5,5-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)(C(=O)OC)OC1c1ccccc1
InChIInChI=1S/C18H18O9/c1-23-14(19)11-12(15(20)24-2)18(16(21)25-3,17(22)26-4)27-13(11)10-8-6-5-7-9-10/h5-9,13H,1-4H3
InChIKeyXOZXAHPWMOGVDM-UHFFFAOYSA-N
MW378.33 g/mol
LogP0.49
Rot. Bonds5

About tetramethyl 2-phenyl-2H-furan-3,4,5,5-tetracarboxylate

tetramethyl 2-phenyl-2H-furan-3,4,5,5-tetracarboxylate (PubChem CID 12820172) has the molecular formula C18H18O9 and a molecular weight of 378.33 g/mol. Its IUPAC name is tetramethyl 2-phenyl-2H-furan-3,4,5,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 2-phenyl-2H-furan-3,4,5,5-tetracarboxylate
PubChem CID12820172
Molecular FormulaC18H18O9
Molecular Weight378.33 g/mol
Exact Mass378.10
IUPAC Nametetramethyl 2-phenyl-2H-furan-3,4,5,5-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)(C(=O)OC)OC1c1ccccc1
InChIInChI=1S/C18H18O9/c1-23-14(19)11-12(15(20)24-2)18(16(21)25-3,17(22)26-4)27-13(11)10-8-6-5-7-9-10/h5-9,13H,1-4H3
InChIKeyXOZXAHPWMOGVDM-UHFFFAOYSA-N
XLogP0.49
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2'S,3R)-2-oxo-2'-phenylspiro[1H-indole-3,5'-2H-furan]-3',4'-dicarboxylate
CID 11291905
dimethyl 5,5-dimethoxy-2-(4-phenylmethoxyphenyl)-2H-furan-3,4-dicarboxylate
CID 101093466
dimethyl 5,5-dimethyl-2-(4-methylphenyl)-2H-furan-3,4-dicarboxylate
CID 177414225
trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate
CID 16726888
dimethyl (1R,8R)-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 98487675
methyl (4R,5R)-5-phenyl-4-propan-2-yl-5H-1,3-oxazole-4-carboxylate
CID 10966829
dimethyl (1S,8S)-1-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 10040793
dimethyl (2R,5R)-2,5-diphenyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 101203349
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
methyl 5-oxo-2,3-diphenyl-2H-furan-4-carboxylate
CID 70977330
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 13448874

Frequently Asked Questions

What is the IUPAC name of tetramethyl 2-phenyl-2H-furan-3,4,5,5-tetracarboxylate?
The IUPAC name of tetramethyl 2-phenyl-2H-furan-3,4,5,5-tetracarboxylate (CID 12820172) is tetramethyl 2-phenyl-2H-furan-3,4,5,5-tetracarboxylate.
What is the SMILES notation for tetramethyl 2-phenyl-2H-furan-3,4,5,5-tetracarboxylate?
The canonical SMILES for tetramethyl 2-phenyl-2H-furan-3,4,5,5-tetracarboxylate is COC(=O)C1=C(C(=O)OC)C(C(=O)OC)(C(=O)OC)OC1c1ccccc1.
What is the InChIKey of tetramethyl 2-phenyl-2H-furan-3,4,5,5-tetracarboxylate?
The InChIKey is XOZXAHPWMOGVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O9/c1-23-14(19)11-12(15(20)24-2)18(16(21)25-3,17(22)26-4)27-13(11)10-8-6-5-7-9-10/h5-9,13H,1-4H3.
What are the key properties of tetramethyl 2-phenyl-2H-furan-3,4,5,5-tetracarboxylate?
tetramethyl 2-phenyl-2H-furan-3,4,5,5-tetracarboxylate has a molecular weight of 378.33 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 2-phenyl-2H-furan-3,4,5,5-tetracarboxylate is sourced from PubChem (CID 12820172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).