dimethyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate

C13H16O9 — CID 169492706

IUPACdimethyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate
SMILESCOC(=O)CC[C@]1(O)OC(=O)CC1=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H16O9/c1-19-8(14)4-5-13(18)7(6-9(15)22-13)10(11(16)20-2)12(17)21-3/h18H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyDWPUUURJIHFTKX-ZDUSSCGKSA-N
MW316.26 g/mol
LogP-0.78
Rot. Bonds5

About dimethyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate

dimethyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate (PubChem CID 169492706) has the molecular formula C13H16O9 and a molecular weight of 316.26 g/mol. Its IUPAC name is dimethyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate
PubChem CID169492706
Molecular FormulaC13H16O9
Molecular Weight316.26 g/mol
Exact Mass316.08
IUPAC Namedimethyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate
SMILESCOC(=O)CC[C@]1(O)OC(=O)CC1=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H16O9/c1-19-8(14)4-5-13(18)7(6-9(15)22-13)10(11(16)20-2)12(17)21-3/h18H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyDWPUUURJIHFTKX-ZDUSSCGKSA-N
XLogP-0.78
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze dimethyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate 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 dimethyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate?
The IUPAC name of dimethyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate (CID 169492706) is dimethyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate is COC(=O)CC[C@]1(O)OC(=O)CC1=C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate?
The InChIKey is DWPUUURJIHFTKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16O9/c1-19-8(14)4-5-13(18)7(6-9(15)22-13)10(11(16)20-2)12(17)21-3/h18H,4-6H2,1-3H3/t13-/m0/s1.
What are the key properties of dimethyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate?
dimethyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate has a molecular weight of 316.26 g/mol, XLogP of -0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate is sourced from PubChem (CID 169492706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).