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

C8H14O3 — CID 59043523

IUPAC(2S,5R)-2-tert-butyl-5-methyl-1,3-dioxolan-4-one
SMILESC[C@H]1O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C8H14O3/c1-5-6(9)11-7(10-5)8(2,3)4/h5,7H,1-4H3/t5-,7+/m1/s1
InChIKeyLEWYZEQNYWGOBF-VDTYLAMSSA-N
MW158.20 g/mol
LogP1.32
Rot. Bonds

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

(2S,5R)-2-tert-butyl-5-methyl-1,3-dioxolan-4-one (PubChem CID 59043523) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (2S,5R)-2-tert-butyl-5-methyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5R)-2-tert-butyl-5-methyl-1,3-dioxolan-4-one
PubChem CID59043523
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(2S,5R)-2-tert-butyl-5-methyl-1,3-dioxolan-4-one
SMILESC[C@H]1O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C8H14O3/c1-5-6(9)11-7(10-5)8(2,3)4/h5,7H,1-4H3/t5-,7+/m1/s1
InChIKeyLEWYZEQNYWGOBF-VDTYLAMSSA-N
XLogP1.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,5R)-2-tert-butyl-5-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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-tert-butyl-5-methyl-1,3-dioxolan-4-one?
The IUPAC name of (2S,5R)-2-tert-butyl-5-methyl-1,3-dioxolan-4-one (CID 59043523) is (2S,5R)-2-tert-butyl-5-methyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5R)-2-tert-butyl-5-methyl-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5R)-2-tert-butyl-5-methyl-1,3-dioxolan-4-one is C[C@H]1O[C@H](C(C)(C)C)OC1=O.
What is the InChIKey of (2S,5R)-2-tert-butyl-5-methyl-1,3-dioxolan-4-one?
The InChIKey is LEWYZEQNYWGOBF-VDTYLAMSSA-N. The full InChI is InChI=1S/C8H14O3/c1-5-6(9)11-7(10-5)8(2,3)4/h5,7H,1-4H3/t5-,7+/m1/s1.
What are the key properties of (2S,5R)-2-tert-butyl-5-methyl-1,3-dioxolan-4-one?
(2S,5R)-2-tert-butyl-5-methyl-1,3-dioxolan-4-one has a molecular weight of 158.20 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-tert-butyl-5-methyl-1,3-dioxolan-4-one is sourced from PubChem (CID 59043523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).