[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate

C12H18O4 — CID 11851359

IUPAC[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC1=C(C)[C@@H](COC(=O)C(C)(C)C)OC1=O
InChIInChI=1S/C12H18O4/c1-7-8(2)10(13)16-9(7)6-15-11(14)12(3,4)5/h9H,6H2,1-5H3/t9-/m1/s1
InChIKeyBAABBPCIIIJZQY-SECBINFHSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds2

About [(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate

[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11851359) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID11851359
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC1=C(C)[C@@H](COC(=O)C(C)(C)C)OC1=O
InChIInChI=1S/C12H18O4/c1-7-8(2)10(13)16-9(7)6-15-11(14)12(3,4)5/h9H,6H2,1-5H3/t9-/m1/s1
InChIKeyBAABBPCIIIJZQY-SECBINFHSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-5-(Pivaloyloxymethyl)-5H-furan-2-one
CID 10954515
[(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
CID 10856786
[(2s)-2-Methyl-5-oxo-2,5-dihydrofuran-2-yl]-methyl 2,2-dimethylpropanoate
CID 129757025
Methyl 4,5-dimethyl-2-oxo-5-(propan-2-yloxymethyl)furan-3-carboxylate
CID 134907668
3-Acetyl-4,5-dimethyl-5-(propan-2-yloxymethyl)furan-2-one
CID 134975814
Methyl 5-(ethoxymethyl)-4,5-dimethyl-2-oxofuran-3-carboxylate
CID 134976088
2(5H)-Furanone, 4-(acetyloxy)-3,5-dimethyl-
CID 536096
2-(1,2-dimethoxyethyl)-3,4-dimethyl-2H-furan-5-one
CID 18721088
3-ethyl-2,4-dimethyl-2H-furan-5-one
CID 21719879
1-(2,5-Dihydrofuran-2-ylmethoxy)propan-2-yl 2-methylprop-2-enoate
CID 68355882
methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate
CID 68638764
(2R)-2-(dimethoxymethyl)-3,4-dimethyl-2H-furan-5-one
CID 70237380

Frequently Asked Questions

What is the IUPAC name of [(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate (CID 11851359) is [(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate is CC1=C(C)[C@@H](COC(=O)C(C)(C)C)OC1=O.
What is the InChIKey of [(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is BAABBPCIIIJZQY-SECBINFHSA-N. The full InChI is InChI=1S/C12H18O4/c1-7-8(2)10(13)16-9(7)6-15-11(14)12(3,4)5/h9H,6H2,1-5H3/t9-/m1/s1.
What are the key properties of [(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate?
[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11851359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).