[(2R,3R,4R,5R)-2,5-diacetyloxy-3,4,6-trimethoxyhexyl] acetate

C15H26O9 — CID 22848810

IUPAC[(2R,3R,4R,5R)-2,5-diacetyloxy-3,4,6-trimethoxyhexyl] acetate
SMILESCOC[C@@H](OC(C)=O)[C@@H](OC)[C@H](OC)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C15H26O9/c1-9(16)22-8-13(24-11(3)18)15(21-6)14(20-5)12(7-19-4)23-10(2)17/h12-15H,7-8H2,1-6H3/t12-,13-,14-,15-/m1/s1
InChIKeyJTIPYRUUQYKTIG-KBUPBQIOSA-N
MW350.36 g/mol
LogP0.09
Rot. Bonds11

About [(2R,3R,4R,5R)-2,5-diacetyloxy-3,4,6-trimethoxyhexyl] acetate

[(2R,3R,4R,5R)-2,5-diacetyloxy-3,4,6-trimethoxyhexyl] acetate (PubChem CID 22848810) has the molecular formula C15H26O9 and a molecular weight of 350.36 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,5-diacetyloxy-3,4,6-trimethoxyhexyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2,5-diacetyloxy-3,4,6-trimethoxyhexyl] acetate
PubChem CID22848810
Molecular FormulaC15H26O9
Molecular Weight350.36 g/mol
Exact Mass350.16
IUPAC Name[(2R,3R,4R,5R)-2,5-diacetyloxy-3,4,6-trimethoxyhexyl] acetate
SMILESCOC[C@@H](OC(C)=O)[C@@H](OC)[C@H](OC)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C15H26O9/c1-9(16)22-8-13(24-11(3)18)15(21-6)14(20-5)12(7-19-4)23-10(2)17/h12-15H,7-8H2,1-6H3/t12-,13-,14-,15-/m1/s1
InChIKeyJTIPYRUUQYKTIG-KBUPBQIOSA-N
XLogP0.09
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2,5-diacetyloxy-3,4,6-trimethoxyhexyl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-2,5-diacetyloxy-3,4,6-trimethoxyhexyl] acetate (CID 22848810) is [(2R,3R,4R,5R)-2,5-diacetyloxy-3,4,6-trimethoxyhexyl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-2,5-diacetyloxy-3,4,6-trimethoxyhexyl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-2,5-diacetyloxy-3,4,6-trimethoxyhexyl] acetate is COC[C@@H](OC(C)=O)[C@@H](OC)[C@H](OC)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-2,5-diacetyloxy-3,4,6-trimethoxyhexyl] acetate?
The InChIKey is JTIPYRUUQYKTIG-KBUPBQIOSA-N. The full InChI is InChI=1S/C15H26O9/c1-9(16)22-8-13(24-11(3)18)15(21-6)14(20-5)12(7-19-4)23-10(2)17/h12-15H,7-8H2,1-6H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2,5-diacetyloxy-3,4,6-trimethoxyhexyl] acetate?
[(2R,3R,4R,5R)-2,5-diacetyloxy-3,4,6-trimethoxyhexyl] acetate has a molecular weight of 350.36 g/mol, XLogP of 0.09, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2,5-diacetyloxy-3,4,6-trimethoxyhexyl] acetate is sourced from PubChem (CID 22848810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).