(4S)-4-acetyl-3-methylideneoxolan-2-one

C7H8O3 — CID 69238981

IUPAC(4S)-4-acetyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC[C@H]1C(C)=O
InChIInChI=1S/C7H8O3/c1-4-6(5(2)8)3-10-7(4)9/h6H,1,3H2,2H3/t6-/m1/s1
InChIKeyWAZNYZIUMNAOJY-ZCFIWIBFSA-N
MW140.14 g/mol
LogP0.30
Rot. Bonds1

About (4S)-4-acetyl-3-methylideneoxolan-2-one

(4S)-4-acetyl-3-methylideneoxolan-2-one (PubChem CID 69238981) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is (4S)-4-acetyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4S)-4-acetyl-3-methylideneoxolan-2-one
PubChem CID69238981
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name(4S)-4-acetyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC[C@H]1C(C)=O
InChIInChI=1S/C7H8O3/c1-4-6(5(2)8)3-10-7(4)9/h6H,1,3H2,2H3/t6-/m1/s1
InChIKeyWAZNYZIUMNAOJY-ZCFIWIBFSA-N
XLogP0.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetyl-3-methylideneoxolan-2-one?
The IUPAC name of (4S)-4-acetyl-3-methylideneoxolan-2-one (CID 69238981) is (4S)-4-acetyl-3-methylideneoxolan-2-one.
What is the SMILES notation for (4S)-4-acetyl-3-methylideneoxolan-2-one?
The canonical SMILES for (4S)-4-acetyl-3-methylideneoxolan-2-one is C=C1C(=O)OC[C@H]1C(C)=O.
What is the InChIKey of (4S)-4-acetyl-3-methylideneoxolan-2-one?
The InChIKey is WAZNYZIUMNAOJY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H8O3/c1-4-6(5(2)8)3-10-7(4)9/h6H,1,3H2,2H3/t6-/m1/s1.
What are the key properties of (4S)-4-acetyl-3-methylideneoxolan-2-one?
(4S)-4-acetyl-3-methylideneoxolan-2-one has a molecular weight of 140.14 g/mol, XLogP of 0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 69238981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).