(5S)-5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid

C12H10O4 — CID 76969700

IUPAC(5S)-5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid
SMILESC[C@@]1(c2ccccc2)OC(C(=O)O)=CC1=O
InChIInChI=1S/C12H10O4/c1-12(8-5-3-2-4-6-8)10(13)7-9(16-12)11(14)15/h2-7H,1H3,(H,14,15)/t12-/m0/s1
InChIKeyDFDGRKNOFOJBAJ-LBPRGKRZSA-N
MW218.21 g/mol
LogP1.47
Rot. Bonds2

About (5S)-5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid

(5S)-5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid (PubChem CID 76969700) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is (5S)-5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid
PubChem CID76969700
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name(5S)-5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid
SMILESC[C@@]1(c2ccccc2)OC(C(=O)O)=CC1=O
InChIInChI=1S/C12H10O4/c1-12(8-5-3-2-4-6-8)10(13)7-9(16-12)11(14)15/h2-7H,1H3,(H,14,15)/t12-/m0/s1
InChIKeyDFDGRKNOFOJBAJ-LBPRGKRZSA-N
XLogP1.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid?
The IUPAC name of (5S)-5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid (CID 76969700) is (5S)-5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid.
What is the SMILES notation for (5S)-5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid?
The canonical SMILES for (5S)-5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid is C[C@@]1(c2ccccc2)OC(C(=O)O)=CC1=O.
What is the InChIKey of (5S)-5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid?
The InChIKey is DFDGRKNOFOJBAJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H10O4/c1-12(8-5-3-2-4-6-8)10(13)7-9(16-12)11(14)15/h2-7H,1H3,(H,14,15)/t12-/m0/s1.
What are the key properties of (5S)-5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid?
(5S)-5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid has a molecular weight of 218.21 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid is sourced from PubChem (CID 76969700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).