methyl (4R,5R,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate

C19H26O13 — CID 54271293

IUPACmethyl (4R,5R,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate
SMILESCOC(=O)C1(OC(C)=O)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]([C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C19H26O13/c1-9(20)27-8-15(29-11(3)22)17-16(30-12(4)23)14(28-10(2)21)7-19(32-17,18(25)26-6)31-13(5)24/h14-17H,7-8H2,1-6H3/t14-,15-,16-,17-,19?/m1/s1
InChIKeyRKHXURDVRUYZFB-ROYKXYEVSA-N
MW462.40 g/mol
LogP-0.43
Rot. Bonds8

About methyl (4R,5R,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate

methyl (4R,5R,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate (PubChem CID 54271293) has the molecular formula C19H26O13 and a molecular weight of 462.40 g/mol. Its IUPAC name is methyl (4R,5R,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate
PubChem CID54271293
Molecular FormulaC19H26O13
Molecular Weight462.40 g/mol
Exact Mass462.14
IUPAC Namemethyl (4R,5R,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate
SMILESCOC(=O)C1(OC(C)=O)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]([C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C19H26O13/c1-9(20)27-8-15(29-11(3)22)17-16(30-12(4)23)14(28-10(2)21)7-19(32-17,18(25)26-6)31-13(5)24/h14-17H,7-8H2,1-6H3/t14-,15-,16-,17-,19?/m1/s1
InChIKeyRKHXURDVRUYZFB-ROYKXYEVSA-N
XLogP-0.43
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (4R,5R,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]oxane-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 (4R,5R,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
The IUPAC name of methyl (4R,5R,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate (CID 54271293) is methyl (4R,5R,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (4R,5R,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
The canonical SMILES for methyl (4R,5R,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate is COC(=O)C1(OC(C)=O)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]([C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (4R,5R,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
The InChIKey is RKHXURDVRUYZFB-ROYKXYEVSA-N. The full InChI is InChI=1S/C19H26O13/c1-9(20)27-8-15(29-11(3)22)17-16(30-12(4)23)14(28-10(2)21)7-19(32-17,18(25)26-6)31-13(5)24/h14-17H,7-8H2,1-6H3/t14-,15-,16-,17-,19?/m1/s1.
What are the key properties of methyl (4R,5R,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
methyl (4R,5R,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate has a molecular weight of 462.40 g/mol, XLogP of -0.43, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate is sourced from PubChem (CID 54271293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).