1-[(2S,3R)-2-methyloxolan-3-yl]ethanone

C7H12O2 — CID 102014015

IUPAC1-[(2S,3R)-2-methyloxolan-3-yl]ethanone
SMILESCC(=O)[C@@H]1CCO[C@H]1C
InChIInChI=1S/C7H12O2/c1-5(8)7-3-4-9-6(7)2/h6-7H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyAFLWQLKUHZFTQL-BQBZGAKWSA-N
MW128.17 g/mol
LogP1.00
Rot. Bonds1

About 1-[(2S,3R)-2-methyloxolan-3-yl]ethanone

1-[(2S,3R)-2-methyloxolan-3-yl]ethanone (PubChem CID 102014015) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 1-[(2S,3R)-2-methyloxolan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-2-methyloxolan-3-yl]ethanone
PubChem CID102014015
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name1-[(2S,3R)-2-methyloxolan-3-yl]ethanone
SMILESCC(=O)[C@@H]1CCO[C@H]1C
InChIInChI=1S/C7H12O2/c1-5(8)7-3-4-9-6(7)2/h6-7H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyAFLWQLKUHZFTQL-BQBZGAKWSA-N
XLogP1.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-2-methyloxolane-3-carboxylic acid
CID 54532975
cyclobutyl-(2-methyloxolan-3-yl)methanone
CID 115811561
2,3-dimethyl-1-(2-methyloxolan-3-yl)butan-1-one
CID 130647263
(2-methyloxolan-3-yl)-morpholin-4-ylmethanone
CID 79759463
N-ethyl-2-methyloxolane-3-carboxamide
CID 79758522
1-(2-methyloxolan-3-yl)-2-methylsulfanylethanone
CID 79760065
1,4-dioxane;1-(2-sulfanyloxolan-3-yl)ethanone
CID 174965560
2-[(2-methyloxolane-3-carbonyl)amino]acetic acid
CID 79750229
2-[methyl-(2-methyloxolane-3-carbonyl)amino]acetic acid
CID 79750680
4-methyl-1-(2-methyloxolan-3-yl)pentan-1-one
CID 114966793
acetic acid;(2S,3R)-2-methyloxolane-3-thiol
CID 162183479
2-methyl-N-prop-2-ynyloxolane-3-carboxamide
CID 79762562

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-methyloxolan-3-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-2-methyloxolan-3-yl]ethanone (CID 102014015) is 1-[(2S,3R)-2-methyloxolan-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-2-methyloxolan-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-2-methyloxolan-3-yl]ethanone is CC(=O)[C@@H]1CCO[C@H]1C.
What is the InChIKey of 1-[(2S,3R)-2-methyloxolan-3-yl]ethanone?
The InChIKey is AFLWQLKUHZFTQL-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H12O2/c1-5(8)7-3-4-9-6(7)2/h6-7H,3-4H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of 1-[(2S,3R)-2-methyloxolan-3-yl]ethanone?
1-[(2S,3R)-2-methyloxolan-3-yl]ethanone has a molecular weight of 128.17 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-methyloxolan-3-yl]ethanone is sourced from PubChem (CID 102014015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).