(4S)-3-methylidene-4-[3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]-2-oxobut-3-enyl]oxolan-2-one

C15H18O5 — CID 163103976

IUPAC(4S)-3-methylidene-4-[3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]-2-oxobut-3-enyl]oxolan-2-one
SMILESC=C(C[C@@H]1C[C@@H](C)C(=O)O1)C(=O)C[C@@H]1COC(=O)C1=C
InChIInChI=1S/C15H18O5/c1-8(4-12-5-9(2)14(17)20-12)13(16)6-11-7-19-15(18)10(11)3/h9,11-12H,1,3-7H2,2H3/t9-,11-,12-/m1/s1
InChIKeyFJGPZLIEQBFBHO-YUSALJHKSA-N
MW278.30 g/mol
LogP1.57
Rot. Bonds5

About (4S)-3-methylidene-4-[3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]-2-oxobut-3-enyl]oxolan-2-one

(4S)-3-methylidene-4-[3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]-2-oxobut-3-enyl]oxolan-2-one (PubChem CID 163103976) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (4S)-3-methylidene-4-[3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]-2-oxobut-3-enyl]oxolan-2-one.

Molecular Properties

Compound Name(4S)-3-methylidene-4-[3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]-2-oxobut-3-enyl]oxolan-2-one
PubChem CID163103976
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(4S)-3-methylidene-4-[3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]-2-oxobut-3-enyl]oxolan-2-one
SMILESC=C(C[C@@H]1C[C@@H](C)C(=O)O1)C(=O)C[C@@H]1COC(=O)C1=C
InChIInChI=1S/C15H18O5/c1-8(4-12-5-9(2)14(17)20-12)13(16)6-11-7-19-15(18)10(11)3/h9,11-12H,1,3-7H2,2H3/t9-,11-,12-/m1/s1
InChIKeyFJGPZLIEQBFBHO-YUSALJHKSA-N
XLogP1.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-3-methylidene-4-[3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]-2-oxobut-3-enyl]oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methylidene-4-[3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]-2-oxobut-3-enyl]oxolan-2-one?
The IUPAC name of (4S)-3-methylidene-4-[3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]-2-oxobut-3-enyl]oxolan-2-one (CID 163103976) is (4S)-3-methylidene-4-[3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]-2-oxobut-3-enyl]oxolan-2-one.
What is the SMILES notation for (4S)-3-methylidene-4-[3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]-2-oxobut-3-enyl]oxolan-2-one?
The canonical SMILES for (4S)-3-methylidene-4-[3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]-2-oxobut-3-enyl]oxolan-2-one is C=C(C[C@@H]1C[C@@H](C)C(=O)O1)C(=O)C[C@@H]1COC(=O)C1=C.
What is the InChIKey of (4S)-3-methylidene-4-[3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]-2-oxobut-3-enyl]oxolan-2-one?
The InChIKey is FJGPZLIEQBFBHO-YUSALJHKSA-N. The full InChI is InChI=1S/C15H18O5/c1-8(4-12-5-9(2)14(17)20-12)13(16)6-11-7-19-15(18)10(11)3/h9,11-12H,1,3-7H2,2H3/t9-,11-,12-/m1/s1.
What are the key properties of (4S)-3-methylidene-4-[3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]-2-oxobut-3-enyl]oxolan-2-one?
(4S)-3-methylidene-4-[3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]-2-oxobut-3-enyl]oxolan-2-one has a molecular weight of 278.30 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methylidene-4-[3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]-2-oxobut-3-enyl]oxolan-2-one is sourced from PubChem (CID 163103976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).