(3R,4S)-4-acetyl-3-methyloxolan-2-one

C7H10O3 — CID 82418006

IUPAC(3R,4S)-4-acetyl-3-methyloxolan-2-one
SMILESCC(=O)[C@@H]1COC(=O)[C@@H]1C
InChIInChI=1S/C7H10O3/c1-4-6(5(2)8)3-10-7(4)9/h4,6H,3H2,1-2H3/t4-,6-/m1/s1
InChIKeyQKBQWVMXPGSNTK-INEUFUBQSA-N
MW142.15 g/mol
LogP0.38
Rot. Bonds1

About (3R,4S)-4-acetyl-3-methyloxolan-2-one

(3R,4S)-4-acetyl-3-methyloxolan-2-one (PubChem CID 82418006) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (3R,4S)-4-acetyl-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-acetyl-3-methyloxolan-2-one
PubChem CID82418006
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(3R,4S)-4-acetyl-3-methyloxolan-2-one
SMILESCC(=O)[C@@H]1COC(=O)[C@@H]1C
InChIInChI=1S/C7H10O3/c1-4-6(5(2)8)3-10-7(4)9/h4,6H,3H2,1-2H3/t4-,6-/m1/s1
InChIKeyQKBQWVMXPGSNTK-INEUFUBQSA-N
XLogP0.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-acetyl-3-methyloxolan-2-one?
The IUPAC name of (3R,4S)-4-acetyl-3-methyloxolan-2-one (CID 82418006) is (3R,4S)-4-acetyl-3-methyloxolan-2-one.
What is the SMILES notation for (3R,4S)-4-acetyl-3-methyloxolan-2-one?
The canonical SMILES for (3R,4S)-4-acetyl-3-methyloxolan-2-one is CC(=O)[C@@H]1COC(=O)[C@@H]1C.
What is the InChIKey of (3R,4S)-4-acetyl-3-methyloxolan-2-one?
The InChIKey is QKBQWVMXPGSNTK-INEUFUBQSA-N. The full InChI is InChI=1S/C7H10O3/c1-4-6(5(2)8)3-10-7(4)9/h4,6H,3H2,1-2H3/t4-,6-/m1/s1.
What are the key properties of (3R,4S)-4-acetyl-3-methyloxolan-2-one?
(3R,4S)-4-acetyl-3-methyloxolan-2-one has a molecular weight of 142.15 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-acetyl-3-methyloxolan-2-one is sourced from PubChem (CID 82418006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).