methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate

C19H16O5 — CID 146684259

IUPACmethyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)OC(=O)C(O)=C1c1ccccc1
InChIInChI=1S/C19H16O5/c1-23-18(22)19(12-13-8-4-2-5-9-13)15(16(20)17(21)24-19)14-10-6-3-7-11-14/h2-11,20H,12H2,1H3/t19-/m0/s1
InChIKeyZBPZVOKACTVJJJ-IBGZPJMESA-N
MW324.33 g/mol
LogP2.67
Rot. Bonds4

About methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate

methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate (PubChem CID 146684259) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
PubChem CID146684259
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Namemethyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)OC(=O)C(O)=C1c1ccccc1
InChIInChI=1S/C19H16O5/c1-23-18(22)19(12-13-8-4-2-5-9-13)15(16(20)17(21)24-19)14-10-6-3-7-11-14/h2-11,20H,12H2,1H3/t19-/m0/s1
InChIKeyZBPZVOKACTVJJJ-IBGZPJMESA-N
XLogP2.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
CID 122373393
methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate
CID 156581628
methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate
CID 38348479
methyl (2R)-2-[[3-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
CID 163056540
methyl (2S)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-(4-sulfooxyphenyl)furan-2-carboxylate
CID 163150116
methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate
CID 122362384
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
methyl 4-hydroxy-3-[4-methoxy-2-(methoxymethoxy)phenyl]-2-[[4-methoxy-2-(methoxymethoxy)phenyl]methyl]-5-oxofuran-2-carboxylate
CID 102063488
methyl (4R)-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 11150585
methyl (4S,5S)-5-benzyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate
CID 11793583
tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate
CID 101226398
ethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
CID 170989065

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate?
The IUPAC name of methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate (CID 146684259) is methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate?
The canonical SMILES for methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate is COC(=O)[C@@]1(Cc2ccccc2)OC(=O)C(O)=C1c1ccccc1.
What is the InChIKey of methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate?
The InChIKey is ZBPZVOKACTVJJJ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16O5/c1-23-18(22)19(12-13-8-4-2-5-9-13)15(16(20)17(21)24-19)14-10-6-3-7-11-14/h2-11,20H,12H2,1H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate?
methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate is sourced from PubChem (CID 146684259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).