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

C17H22O6 — CID 73353794

IUPACmethyl 2-[(2R,4Z)-4-[(5R)-5-methyl-5-[(2R)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetate
SMILESCC[C@@H](C)C[C@]1(C)C=C/C(=C2/C(=O)O[C@H](CC(=O)OC)C2=O)O1
InChIInChI=1S/C17H22O6/c1-5-10(2)9-17(3)7-6-11(23-17)14-15(19)12(22-16(14)20)8-13(18)21-4/h6-7,10,12H,5,8-9H2,1-4H3/b14-11-/t10-,12-,17+/m1/s1
InChIKeyWINHGWXNBYXACQ-NBDPGLAOSA-N
MW322.36 g/mol
LogP2.08
Rot. Bonds5

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

methyl 2-[(2R,4Z)-4-[(5R)-5-methyl-5-[(2R)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetate (PubChem CID 73353794) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 2-[(2R,4Z)-4-[(5R)-5-methyl-5-[(2R)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4Z)-4-[(5R)-5-methyl-5-[(2R)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetate
PubChem CID73353794
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Namemethyl 2-[(2R,4Z)-4-[(5R)-5-methyl-5-[(2R)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetate
SMILESCC[C@@H](C)C[C@]1(C)C=C/C(=C2/C(=O)O[C@H](CC(=O)OC)C2=O)O1
InChIInChI=1S/C17H22O6/c1-5-10(2)9-17(3)7-6-11(23-17)14-15(19)12(22-16(14)20)8-13(18)21-4/h6-7,10,12H,5,8-9H2,1-4H3/b14-11-/t10-,12-,17+/m1/s1
InChIKeyWINHGWXNBYXACQ-NBDPGLAOSA-N
XLogP2.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,4Z)-4-[(5R)-5-methyl-5-[(2R)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetate 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 methyl 2-[(2R,4Z)-4-[(5R)-5-methyl-5-[(2R)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,4Z)-4-[(5R)-5-methyl-5-[(2R)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetate (CID 73353794) is methyl 2-[(2R,4Z)-4-[(5R)-5-methyl-5-[(2R)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4Z)-4-[(5R)-5-methyl-5-[(2R)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4Z)-4-[(5R)-5-methyl-5-[(2R)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetate is CC[C@@H](C)C[C@]1(C)C=C/C(=C2/C(=O)O[C@H](CC(=O)OC)C2=O)O1.
What is the InChIKey of methyl 2-[(2R,4Z)-4-[(5R)-5-methyl-5-[(2R)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetate?
The InChIKey is WINHGWXNBYXACQ-NBDPGLAOSA-N. The full InChI is InChI=1S/C17H22O6/c1-5-10(2)9-17(3)7-6-11(23-17)14-15(19)12(22-16(14)20)8-13(18)21-4/h6-7,10,12H,5,8-9H2,1-4H3/b14-11-/t10-,12-,17+/m1/s1.
What are the key properties of methyl 2-[(2R,4Z)-4-[(5R)-5-methyl-5-[(2R)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetate?
methyl 2-[(2R,4Z)-4-[(5R)-5-methyl-5-[(2R)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetate has a molecular weight of 322.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4Z)-4-[(5R)-5-methyl-5-[(2R)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetate is sourced from PubChem (CID 73353794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).