2-[(2R,4Z)-4-[(5S)-5-methyl-5-[(2S)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid

C16H20O6 — CID 76764361

IUPAC2-[(2R,4Z)-4-[(5S)-5-methyl-5-[(2S)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid
SMILESCC[C@H](C)C[C@@]1(C)C=C/C(=C2/C(=O)O[C@H](CC(=O)O)C2=O)O1
InChIInChI=1S/C16H20O6/c1-4-9(2)8-16(3)6-5-10(22-16)13-14(19)11(7-12(17)18)21-15(13)20/h5-6,9,11H,4,7-8H2,1-3H3,(H,17,18)/b13-10-/t9-,11+,16+/m0/s1
InChIKeyPJLKMFDHUJBABS-FEXMLOQYSA-N
MW308.33 g/mol
LogP1.99
Rot. Bonds5

About 2-[(2R,4Z)-4-[(5S)-5-methyl-5-[(2S)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid

2-[(2R,4Z)-4-[(5S)-5-methyl-5-[(2S)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid (PubChem CID 76764361) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[(2R,4Z)-4-[(5S)-5-methyl-5-[(2S)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4Z)-4-[(5S)-5-methyl-5-[(2S)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid
PubChem CID76764361
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name2-[(2R,4Z)-4-[(5S)-5-methyl-5-[(2S)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid
SMILESCC[C@H](C)C[C@@]1(C)C=C/C(=C2/C(=O)O[C@H](CC(=O)O)C2=O)O1
InChIInChI=1S/C16H20O6/c1-4-9(2)8-16(3)6-5-10(22-16)13-14(19)11(7-12(17)18)21-15(13)20/h5-6,9,11H,4,7-8H2,1-3H3,(H,17,18)/b13-10-/t9-,11+,16+/m0/s1
InChIKeyPJLKMFDHUJBABS-FEXMLOQYSA-N
XLogP1.99
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[(2R,4Z)-4-[(5S)-5-methyl-5-[(2S)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid 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 2-[(2R,4Z)-4-[(5S)-5-methyl-5-[(2S)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4Z)-4-[(5S)-5-methyl-5-[(2S)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid (CID 76764361) is 2-[(2R,4Z)-4-[(5S)-5-methyl-5-[(2S)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4Z)-4-[(5S)-5-methyl-5-[(2S)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4Z)-4-[(5S)-5-methyl-5-[(2S)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid is CC[C@H](C)C[C@@]1(C)C=C/C(=C2/C(=O)O[C@H](CC(=O)O)C2=O)O1.
What is the InChIKey of 2-[(2R,4Z)-4-[(5S)-5-methyl-5-[(2S)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid?
The InChIKey is PJLKMFDHUJBABS-FEXMLOQYSA-N. The full InChI is InChI=1S/C16H20O6/c1-4-9(2)8-16(3)6-5-10(22-16)13-14(19)11(7-12(17)18)21-15(13)20/h5-6,9,11H,4,7-8H2,1-3H3,(H,17,18)/b13-10-/t9-,11+,16+/m0/s1.
What are the key properties of 2-[(2R,4Z)-4-[(5S)-5-methyl-5-[(2S)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid?
2-[(2R,4Z)-4-[(5S)-5-methyl-5-[(2S)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid has a molecular weight of 308.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4Z)-4-[(5S)-5-methyl-5-[(2S)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid is sourced from PubChem (CID 76764361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).