(2R,5S)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-2-methyl-1,3-dioxolan-4-one

C11H20O4 — CID 54672551

IUPAC(2R,5S)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-2-methyl-1,3-dioxolan-4-one
SMILESCC(C)(O)[C@@H]1O[C@@](C)(C(C)(C)C)OC1=O
InChIInChI=1S/C11H20O4/c1-9(2,3)11(6)14-7(8(12)15-11)10(4,5)13/h7,13H,1-6H3/t7-,11-/m1/s1
InChIKeySHKRMFJGQKUSRH-RDDDGLTNSA-N
MW216.28 g/mol
LogP1.46
Rot. Bonds1

About (2R,5S)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-2-methyl-1,3-dioxolan-4-one

(2R,5S)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-2-methyl-1,3-dioxolan-4-one (PubChem CID 54672551) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2R,5S)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-2-methyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2R,5S)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-2-methyl-1,3-dioxolan-4-one
PubChem CID54672551
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(2R,5S)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-2-methyl-1,3-dioxolan-4-one
SMILESCC(C)(O)[C@@H]1O[C@@](C)(C(C)(C)C)OC1=O
InChIInChI=1S/C11H20O4/c1-9(2,3)11(6)14-7(8(12)15-11)10(4,5)13/h7,13H,1-6H3/t7-,11-/m1/s1
InChIKeySHKRMFJGQKUSRH-RDDDGLTNSA-N
XLogP1.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,5S)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-2-methyl-1,3-dioxolan-4-one 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

2,2,4,5-Tetramethyl-1,3-dioxolane-4-carboxylic acid
CID 14530204
Tetramethyl-1,3-dioxolane-4-carboxylic acid
CID 67255291
2,2,5-Trimethyl-1,3-dioxolane-4-carboxylic acid
CID 315257
3-(Propan-2-yloxy)oxolane-3-carboxylic acid
CID 115014247
2-t-Butyl-5-hydroxymethyl-5-methyl-[1,3]dioxolan-4-one
CID 554337
2-t-Butyl-5-methyl-[1,3]dioxolane-4-carboxylic acid
CID 582907
Diethyl (4r,5r)-2-t-butyl-2-methyl-1,3-dioxolane-4,5-dicarboxylate
CID 12103932
(2S,4S)-(2-tert-Butyl-4-methyl-5-oxo-[1,3]dioxolan-4-yl)-acetic acid
CID 13296187
(4S,5S)-2,2,5-trimethyl-4-propan-2-yl-1,3-dioxolane-4-carboxylic acid
CID 57413489
Erythro-2,3-(isopropylidenedioxy)-2-methylvaleric acid
CID 85393293
(s)-Ethyl 2-(hydroxymethyl)-2-(methoxymethoxy)butanoate
CID 129843703
(2S,5S)-2-tert-butyl-5-[(1R)-1-hydroxy-1-trimethylsilylethyl]-2,5-dimethyl-1,3-dioxolan-4-one
CID 134998306

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-2-methyl-1,3-dioxolan-4-one?
The IUPAC name of (2R,5S)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-2-methyl-1,3-dioxolan-4-one (CID 54672551) is (2R,5S)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-2-methyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2R,5S)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-2-methyl-1,3-dioxolan-4-one?
The canonical SMILES for (2R,5S)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-2-methyl-1,3-dioxolan-4-one is CC(C)(O)[C@@H]1O[C@@](C)(C(C)(C)C)OC1=O.
What is the InChIKey of (2R,5S)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-2-methyl-1,3-dioxolan-4-one?
The InChIKey is SHKRMFJGQKUSRH-RDDDGLTNSA-N. The full InChI is InChI=1S/C11H20O4/c1-9(2,3)11(6)14-7(8(12)15-11)10(4,5)13/h7,13H,1-6H3/t7-,11-/m1/s1.
What are the key properties of (2R,5S)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-2-methyl-1,3-dioxolan-4-one?
(2R,5S)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-2-methyl-1,3-dioxolan-4-one has a molecular weight of 216.28 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-tert-butyl-5-(2-hydroxypropan-2-yl)-2-methyl-1,3-dioxolan-4-one is sourced from PubChem (CID 54672551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).