[(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate

C11H16O4 — CID 10856786

IUPAC[(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC1=CC(=O)O[C@@H]1COC(=O)C(C)(C)C
InChIInChI=1S/C11H16O4/c1-7-5-9(12)15-8(7)6-14-10(13)11(2,3)4/h5,8H,6H2,1-4H3/t8-/m1/s1
InChIKeyYYMOMDVXQQFQAE-MRVPVSSYSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds2

About [(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate

[(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10856786) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is [(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID10856786
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name[(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC1=CC(=O)O[C@@H]1COC(=O)C(C)(C)C
InChIInChI=1S/C11H16O4/c1-7-5-9(12)15-8(7)6-14-10(13)11(2,3)4/h5,8H,6H2,1-4H3/t8-/m1/s1
InChIKeyYYMOMDVXQQFQAE-MRVPVSSYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate (CID 10856786) is [(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate is CC1=CC(=O)O[C@@H]1COC(=O)C(C)(C)C.
What is the InChIKey of [(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YYMOMDVXQQFQAE-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7-5-9(12)15-8(7)6-14-10(13)11(2,3)4/h5,8H,6H2,1-4H3/t8-/m1/s1.
What are the key properties of [(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate?
[(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 212.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10856786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).