[(1R,2S,3S,4R)-2,3,4-triacetyloxy-5-oxocyclohexyl]methyl acetate

C15H20O9 — CID 91866207

IUPAC[(1R,2S,3S,4R)-2,3,4-triacetyloxy-5-oxocyclohexyl]methyl acetate
SMILESCC(=O)OC[C@H]1CC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H20O9/c1-7(16)21-6-11-5-12(20)14(23-9(3)18)15(24-10(4)19)13(11)22-8(2)17/h11,13-15H,5-6H2,1-4H3/t11-,13+,14+,15+/m1/s1
InChIKeyIAPZBLBMOILPLX-UNQGMJICSA-N
MW344.32 g/mol
LogP-0.07
Rot. Bonds5

About [(1R,2S,3S,4R)-2,3,4-triacetyloxy-5-oxocyclohexyl]methyl acetate

[(1R,2S,3S,4R)-2,3,4-triacetyloxy-5-oxocyclohexyl]methyl acetate (PubChem CID 91866207) has the molecular formula C15H20O9 and a molecular weight of 344.32 g/mol. Its IUPAC name is [(1R,2S,3S,4R)-2,3,4-triacetyloxy-5-oxocyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,3S,4R)-2,3,4-triacetyloxy-5-oxocyclohexyl]methyl acetate
PubChem CID91866207
Molecular FormulaC15H20O9
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name[(1R,2S,3S,4R)-2,3,4-triacetyloxy-5-oxocyclohexyl]methyl acetate
SMILESCC(=O)OC[C@H]1CC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H20O9/c1-7(16)21-6-11-5-12(20)14(23-9(3)18)15(24-10(4)19)13(11)22-8(2)17/h11,13-15H,5-6H2,1-4H3/t11-,13+,14+,15+/m1/s1
InChIKeyIAPZBLBMOILPLX-UNQGMJICSA-N
XLogP-0.07
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-0.07
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 [(1R,2S,3S,4R)-2,3,4-triacetyloxy-5-oxocyclohexyl]methyl acetate?
The IUPAC name of [(1R,2S,3S,4R)-2,3,4-triacetyloxy-5-oxocyclohexyl]methyl acetate (CID 91866207) is [(1R,2S,3S,4R)-2,3,4-triacetyloxy-5-oxocyclohexyl]methyl acetate.
What is the SMILES notation for [(1R,2S,3S,4R)-2,3,4-triacetyloxy-5-oxocyclohexyl]methyl acetate?
The canonical SMILES for [(1R,2S,3S,4R)-2,3,4-triacetyloxy-5-oxocyclohexyl]methyl acetate is CC(=O)OC[C@H]1CC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,3S,4R)-2,3,4-triacetyloxy-5-oxocyclohexyl]methyl acetate?
The InChIKey is IAPZBLBMOILPLX-UNQGMJICSA-N. The full InChI is InChI=1S/C15H20O9/c1-7(16)21-6-11-5-12(20)14(23-9(3)18)15(24-10(4)19)13(11)22-8(2)17/h11,13-15H,5-6H2,1-4H3/t11-,13+,14+,15+/m1/s1.
What are the key properties of [(1R,2S,3S,4R)-2,3,4-triacetyloxy-5-oxocyclohexyl]methyl acetate?
[(1R,2S,3S,4R)-2,3,4-triacetyloxy-5-oxocyclohexyl]methyl acetate has a molecular weight of 344.32 g/mol, XLogP of -0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R)-2,3,4-triacetyloxy-5-oxocyclohexyl]methyl acetate is sourced from PubChem (CID 91866207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).