[(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl 2-methylpropanoate;[(2R)-4-oxo-1,3-dioxolan-2-yl]methyl 2-methylpropanoate

C18H28O11 — CID 159016308

IUPAC[(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl 2-methylpropanoate;[(2R)-4-oxo-1,3-dioxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(=O)OC1CO[C@@H](COC(=O)C(C)C)O1.CC(C)C(=O)OC[C@@H]1OCC(=O)O1
InChIInChI=1S/C10H16O6.C8H12O5/c1-6(2)10(12)14-4-8-13-5-9(16-8)15-7(3)11;1-5(2)8(10)12-4-7-11-3-6(9)13-7/h6,8-9H,4-5H2,1-3H3;5,7H,3-4H2,1-2H3/t8-,9?;7-/m11/s1
InChIKeyJTDCKUWUSUTEAS-FZMUVZINSA-N
MW420.41 g/mol
LogP0.53
Rot. Bonds7

About [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl 2-methylpropanoate;[(2R)-4-oxo-1,3-dioxolan-2-yl]methyl 2-methylpropanoate

[(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl 2-methylpropanoate;[(2R)-4-oxo-1,3-dioxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 159016308) has the molecular formula C18H28O11 and a molecular weight of 420.41 g/mol. Its IUPAC name is [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl 2-methylpropanoate;[(2R)-4-oxo-1,3-dioxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl 2-methylpropanoate;[(2R)-4-oxo-1,3-dioxolan-2-yl]methyl 2-methylpropanoate
PubChem CID159016308
Molecular FormulaC18H28O11
Molecular Weight420.41 g/mol
Exact Mass420.16
IUPAC Name[(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl 2-methylpropanoate;[(2R)-4-oxo-1,3-dioxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(=O)OC1CO[C@@H](COC(=O)C(C)C)O1.CC(C)C(=O)OC[C@@H]1OCC(=O)O1
InChIInChI=1S/C10H16O6.C8H12O5/c1-6(2)10(12)14-4-8-13-5-9(16-8)15-7(3)11;1-5(2)8(10)12-4-7-11-3-6(9)13-7/h6,8-9H,4-5H2,1-3H3;5,7H,3-4H2,1-2H3/t8-,9?;7-/m11/s1
InChIKeyJTDCKUWUSUTEAS-FZMUVZINSA-N
XLogP0.53
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl 2-methylpropanoate;[(2R)-4-oxo-1,3-dioxolan-2-yl]methyl 2-methylpropanoate 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,4R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl 2-methylpropanoate
CID 91073581
[(2S)-4-acetyloxy-1,3-dioxolan-2-yl]methyl acetate
CID 118903241
(2S,4R)-2-(2-methylpropanoyloxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 177185446
2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate
CID 161434181
(2-oxo-1,3-dioxolan-4-yl) 2-methylpropanoate
CID 153224535
dimethyl (2R,3R,5R)-5-acetyloxy-1,4-dioxane-2,3-dicarboxylate
CID 25132626
[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 59035728
[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 158417076
[4-(2-oxo-1,3-dioxolan-4-yl)oxetan-2-yl] acetate
CID 139844221
[(2S)-2-acetyloxy-4-methyl-2,3-dihydrofuran-5-yl]methyl acetate
CID 175628636
[2-(oxiran-2-ylmethoxy)-2-oxoethyl] 2-methylpropanoate
CID 134285618
ethyl (2R)-2-[(2R,3R)-3-methyl-5-oxooxolan-2-yl]propanoate
CID 10352750

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl 2-methylpropanoate;[(2R)-4-oxo-1,3-dioxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl 2-methylpropanoate;[(2R)-4-oxo-1,3-dioxolan-2-yl]methyl 2-methylpropanoate (CID 159016308) is [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl 2-methylpropanoate;[(2R)-4-oxo-1,3-dioxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl 2-methylpropanoate;[(2R)-4-oxo-1,3-dioxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl 2-methylpropanoate;[(2R)-4-oxo-1,3-dioxolan-2-yl]methyl 2-methylpropanoate is CC(=O)OC1CO[C@@H](COC(=O)C(C)C)O1.CC(C)C(=O)OC[C@@H]1OCC(=O)O1.
What is the InChIKey of [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl 2-methylpropanoate;[(2R)-4-oxo-1,3-dioxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is JTDCKUWUSUTEAS-FZMUVZINSA-N. The full InChI is InChI=1S/C10H16O6.C8H12O5/c1-6(2)10(12)14-4-8-13-5-9(16-8)15-7(3)11;1-5(2)8(10)12-4-7-11-3-6(9)13-7/h6,8-9H,4-5H2,1-3H3;5,7H,3-4H2,1-2H3/t8-,9?;7-/m11/s1.
What are the key properties of [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl 2-methylpropanoate;[(2R)-4-oxo-1,3-dioxolan-2-yl]methyl 2-methylpropanoate?
[(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl 2-methylpropanoate;[(2R)-4-oxo-1,3-dioxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 420.41 g/mol, XLogP of 0.53, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-acetyloxy-1,3-dioxolan-2-yl]methyl 2-methylpropanoate;[(2R)-4-oxo-1,3-dioxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 159016308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).