[(2S)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate

C11H16O4 — CID 10656158

IUPAC[(2S)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1CC(=O)C=CO1
InChIInChI=1S/C11H16O4/c1-11(2,3)10(13)15-7-9-6-8(12)4-5-14-9/h4-5,9H,6-7H2,1-3H3/t9-/m0/s1
InChIKeyKXGRKXKTPJSPJP-VIFPVBQESA-N
MW212.25 g/mol
LogP1.45
Rot. Bonds2

About [(2S)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate

[(2S)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10656158) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is [(2S)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID10656158
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name[(2S)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1CC(=O)C=CO1
InChIInChI=1S/C11H16O4/c1-11(2,3)10(13)15-7-9-6-8(12)4-5-14-9/h4-5,9H,6-7H2,1-3H3/t9-/m0/s1
InChIKeyKXGRKXKTPJSPJP-VIFPVBQESA-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 ≤ 500212.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-4-oxo-2,3-dihydropyran-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

[(2R,3R)-3-acetyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 11031606
[(2R,3S)-3-acetyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 14308130
n-butyl 3,4-dihydro-4-oxo-2H-pyran-2-carboxylate
CID 13551501
Ethyl 4-oxo-3,4-dihydro-2H-pyran-2-carboxylate
CID 22495097
Butyl (2S)-4-oxo-3,4-dihydro-2H-pyran-2-carboxylate
CID 71350083
2-(Butoxymethyl)-2,3-dihydropyran-4-one
CID 89112108
[(2S)-5-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate
CID 10543116
tert-butyl (2R)-4-oxo-2,3-dihydropyran-2-carboxylate
CID 11030778
ethyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate
CID 11041130
2H-Pyran-2-carboxylic acid, 3,4-dihydro-4-oxo-, butyl ester, (2R)-
CID 11095587
(4-Oxo-2,3-dihydropyran-2-yl)methyl 2,2-dimethylpropanoate
CID 21722735
[5-(2,2-Dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate
CID 21722736

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate (CID 10656158) is [(2S)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@@H]1CC(=O)C=CO1.
What is the InChIKey of [(2S)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is KXGRKXKTPJSPJP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16O4/c1-11(2,3)10(13)15-7-9-6-8(12)4-5-14-9/h4-5,9H,6-7H2,1-3H3/t9-/m0/s1.
What are the key properties of [(2S)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate?
[(2S)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 212.25 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)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10656158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).