methyl (2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-hydroxyoxane-2-carboxylate

C13H18O10 — CID 11724417

IUPACmethyl (2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-hydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](OC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H18O10/c1-5(14)20-9-8(17)13(22-7(3)16)23-11(12(18)19-4)10(9)21-6(2)15/h8-11,13,17H,1-4H3/t8-,9-,10-,11+,13+/m1/s1
InChIKeySACMMGMKYSCGCJ-YFVNTRNASA-N
MW334.28 g/mol
LogP-1.33
Rot. Bonds4

About methyl (2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-hydroxyoxane-2-carboxylate

methyl (2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-hydroxyoxane-2-carboxylate (PubChem CID 11724417) has the molecular formula C13H18O10 and a molecular weight of 334.28 g/mol. Its IUPAC name is methyl (2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-hydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-hydroxyoxane-2-carboxylate
PubChem CID11724417
Molecular FormulaC13H18O10
Molecular Weight334.28 g/mol
Exact Mass334.09
IUPAC Namemethyl (2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-hydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](OC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H18O10/c1-5(14)20-9-8(17)13(22-7(3)16)23-11(12(18)19-4)10(9)21-6(2)15/h8-11,13,17H,1-4H3/t8-,9-,10-,11+,13+/m1/s1
InChIKeySACMMGMKYSCGCJ-YFVNTRNASA-N
XLogP-1.33
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-hydroxyoxane-2-carboxylate 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 (2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-hydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-hydroxyoxane-2-carboxylate (CID 11724417) is methyl (2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-hydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-hydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-hydroxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@H](OC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-hydroxyoxane-2-carboxylate?
The InChIKey is SACMMGMKYSCGCJ-YFVNTRNASA-N. The full InChI is InChI=1S/C13H18O10/c1-5(14)20-9-8(17)13(22-7(3)16)23-11(12(18)19-4)10(9)21-6(2)15/h8-11,13,17H,1-4H3/t8-,9-,10-,11+,13+/m1/s1.
What are the key properties of methyl (2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-hydroxyoxane-2-carboxylate?
methyl (2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-hydroxyoxane-2-carboxylate has a molecular weight of 334.28 g/mol, XLogP of -1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 11724417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).