[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-ethylhexoxy)oxan-2-yl]methyl acetate

C22H36O10 — CID 11762295

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-ethylhexoxy)oxan-2-yl]methyl acetate
SMILESCCCCC(CC)COC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H36O10/c1-7-9-10-17(8-2)11-28-22-21(31-16(6)26)20(30-15(5)25)19(29-14(4)24)18(32-22)12-27-13(3)23/h17-22H,7-12H2,1-6H3/t17?,18-,19-,20+,21-,22?/m1/s1
InChIKeyFYXMABMUQYXLJY-JDKKTWFSSA-N
MW460.52 g/mol
LogP2.30
Rot. Bonds12

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-ethylhexoxy)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-ethylhexoxy)oxan-2-yl]methyl acetate (PubChem CID 11762295) has the molecular formula C22H36O10 and a molecular weight of 460.52 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-ethylhexoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-ethylhexoxy)oxan-2-yl]methyl acetate
PubChem CID11762295
Molecular FormulaC22H36O10
Molecular Weight460.52 g/mol
Exact Mass460.23
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-ethylhexoxy)oxan-2-yl]methyl acetate
SMILESCCCCC(CC)COC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H36O10/c1-7-9-10-17(8-2)11-28-22-21(31-16(6)26)20(30-15(5)25)19(29-14(4)24)18(32-22)12-27-13(3)23/h17-22H,7-12H2,1-6H3/t17?,18-,19-,20+,21-,22?/m1/s1
InChIKeyFYXMABMUQYXLJY-JDKKTWFSSA-N
XLogP2.30
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-ethylhexoxy)oxan-2-yl]methyl 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 [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-ethylhexoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-ethylhexoxy)oxan-2-yl]methyl acetate (CID 11762295) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-ethylhexoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-ethylhexoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-ethylhexoxy)oxan-2-yl]methyl acetate is CCCCC(CC)COC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-ethylhexoxy)oxan-2-yl]methyl acetate?
The InChIKey is FYXMABMUQYXLJY-JDKKTWFSSA-N. The full InChI is InChI=1S/C22H36O10/c1-7-9-10-17(8-2)11-28-22-21(31-16(6)26)20(30-15(5)25)19(29-14(4)24)18(32-22)12-27-13(3)23/h17-22H,7-12H2,1-6H3/t17?,18-,19-,20+,21-,22?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-ethylhexoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-ethylhexoxy)oxan-2-yl]methyl acetate has a molecular weight of 460.52 g/mol, XLogP of 2.30, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-ethylhexoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11762295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).