(3S,4S)-3,4-dimethyloxetan-2-one

C5H8O2 — CID 12501630

IUPAC(3S,4S)-3,4-dimethyloxetan-2-one
SMILESC[C@@H]1OC(=O)[C@H]1C
InChIInChI=1S/C5H8O2/c1-3-4(2)7-5(3)6/h3-4H,1-2H3/t3-,4-/m0/s1
InChIKeyIABBAPSDOJPBAF-IMJSIDKUSA-N
MW100.12 g/mol
LogP0.57
Rot. Bonds

About (3S,4S)-3,4-dimethyloxetan-2-one

(3S,4S)-3,4-dimethyloxetan-2-one (PubChem CID 12501630) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is (3S,4S)-3,4-dimethyloxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3,4-dimethyloxetan-2-one
PubChem CID12501630
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Name(3S,4S)-3,4-dimethyloxetan-2-one
SMILESC[C@@H]1OC(=O)[C@H]1C
InChIInChI=1S/C5H8O2/c1-3-4(2)7-5(3)6/h3-4H,1-2H3/t3-,4-/m0/s1
InChIKeyIABBAPSDOJPBAF-IMJSIDKUSA-N
XLogP0.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5R,6R)-4-hydroxy-3,5,6-trimethyloxan-2-one
CID 58594793
4-methoxy-3,5-dimethyloxolan-2-one
CID 88984287
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
(3S,4R,5S)-4-ethynyl-3,5-dimethyloxolan-2-one
CID 45079287
(3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one
CID 91061020
CID 100946634
CID 100946634
(3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one
CID 129171742
(3R,4S,5S)-3-amino-4,5-dimethyloxolan-2-one;(3R,4S,5R)-3-amino-4,5-dimethyloxolan-2-one;(3R,4R,5S)-3-amino-4,5-dimethyloxolan-2-one;(3R,4R,5R)-3-amino-4,5-dimethyloxolan-2-one
CID 161481341
(3R,4S)-4-tert-butyl-3-methyloxetan-2-one
CID 13024582

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dimethyloxetan-2-one?
The IUPAC name of (3S,4S)-3,4-dimethyloxetan-2-one (CID 12501630) is (3S,4S)-3,4-dimethyloxetan-2-one.
What is the SMILES notation for (3S,4S)-3,4-dimethyloxetan-2-one?
The canonical SMILES for (3S,4S)-3,4-dimethyloxetan-2-one is C[C@@H]1OC(=O)[C@H]1C.
What is the InChIKey of (3S,4S)-3,4-dimethyloxetan-2-one?
The InChIKey is IABBAPSDOJPBAF-IMJSIDKUSA-N. The full InChI is InChI=1S/C5H8O2/c1-3-4(2)7-5(3)6/h3-4H,1-2H3/t3-,4-/m0/s1.
What are the key properties of (3S,4S)-3,4-dimethyloxetan-2-one?
(3S,4S)-3,4-dimethyloxetan-2-one has a molecular weight of 100.12 g/mol, XLogP of 0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dimethyloxetan-2-one is sourced from PubChem (CID 12501630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).