(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

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Related Compounds

(2S,5S)-2-tert-butyl-5-methyl-1,3-dioxolan-4-one
CID 9920448
2-t-Butyl-5-propyl-[1,3]dioxolan-4-one
CID 545784
Ethyl 2-(1-ethoxyethoxy)propanoate
CID 552079
2,5-Dimethyl-1,3-dioxolan-4-one
CID 107214
2-t-Butyl-5-methyl[1,3]dioxolan-4-one
CID 545996
5-Methyl-1,3-dioxolan-4-one
CID 13198436
rel-(2R,5R)-2,5-Dimethyl-1,3-dioxolan-4-one
CID 15140209
5-Methyl-2-propyl-1,3-dioxolan-4-one
CID 296386
(2S,5R)-2-tert-butyl-2,5-dimethyl-1,3-dioxolan-4-one
CID 101996417
2-t-Butyl-1,3-dioxolan-4-one
CID 10374568
2-tert-Butyl-2-methyl-[1,3]dioxolan-4-one
CID 10898966
(2R,5R)-2-(tert-Butyl)-5-methyl-1,3-dioxolan-4-one
CID 10997313

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).