methyl 2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate

C13H18O9 — CID 14979379

IUPACmethyl 2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H18O9/c1-6(14)19-11-9(5-10(17)18-4)22-13(21-8(3)16)12(11)20-7(2)15/h9,11-13H,5H2,1-4H3/t9-,11-,12-,13-/m1/s1
InChIKeyAOMMTPMDSNPKDH-OJAKKHQRSA-N
MW318.28 g/mol
LogP-0.30
Rot. Bonds5

About methyl 2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate

methyl 2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate (PubChem CID 14979379) has the molecular formula C13H18O9 and a molecular weight of 318.28 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate
PubChem CID14979379
Molecular FormulaC13H18O9
Molecular Weight318.28 g/mol
Exact Mass318.10
IUPAC Namemethyl 2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H18O9/c1-6(14)19-11-9(5-10(17)18-4)22-13(21-8(3)16)12(11)20-7(2)15/h9,11-13H,5H2,1-4H3/t9-,11-,12-,13-/m1/s1
InChIKeyAOMMTPMDSNPKDH-OJAKKHQRSA-N
XLogP-0.30
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-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,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate (CID 14979379) is methyl 2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate is COC(=O)C[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl 2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate?
The InChIKey is AOMMTPMDSNPKDH-OJAKKHQRSA-N. The full InChI is InChI=1S/C13H18O9/c1-6(14)19-11-9(5-10(17)18-4)22-13(21-8(3)16)12(11)20-7(2)15/h9,11-13H,5H2,1-4H3/t9-,11-,12-,13-/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate?
methyl 2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate has a molecular weight of 318.28 g/mol, XLogP of -0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate is sourced from PubChem (CID 14979379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).