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

C14H20O9 — CID 102509658

IUPAC[(2S,3S,4R,5R)-3,4,5-triacetyloxy-6-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@H]([C@@H](OC(C)=O)[C@H](C=O)OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C14H20O9/c1-7(20-8(2)16)13(22-10(4)18)14(23-11(5)19)12(6-15)21-9(3)17/h6-7,12-14H,1-5H3/t7-,12-,13-,14-/m0/s1
InChIKeyOPVYKVGCFWDTOI-PLVISXMQSA-N
MW332.31 g/mol
LogP-0.07
Rot. Bonds8

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

[(2S,3S,4R,5R)-3,4,5-triacetyloxy-6-oxohexan-2-yl] acetate (PubChem CID 102509658) has the molecular formula C14H20O9 and a molecular weight of 332.31 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4,5-triacetyloxy-6-oxohexan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3,4,5-triacetyloxy-6-oxohexan-2-yl] acetate
PubChem CID102509658
Molecular FormulaC14H20O9
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name[(2S,3S,4R,5R)-3,4,5-triacetyloxy-6-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@H]([C@@H](OC(C)=O)[C@H](C=O)OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C14H20O9/c1-7(20-8(2)16)13(22-10(4)18)14(23-11(5)19)12(6-15)21-9(3)17/h6-7,12-14H,1-5H3/t7-,12-,13-,14-/m0/s1
InChIKeyOPVYKVGCFWDTOI-PLVISXMQSA-N
XLogP-0.07
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
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'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,4,5-triacetyloxy-6-oxohexan-2-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R)-3,4,5-triacetyloxy-6-oxohexan-2-yl] acetate (CID 102509658) is [(2S,3S,4R,5R)-3,4,5-triacetyloxy-6-oxohexan-2-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-3,4,5-triacetyloxy-6-oxohexan-2-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R)-3,4,5-triacetyloxy-6-oxohexan-2-yl] acetate is CC(=O)O[C@H]([C@@H](OC(C)=O)[C@H](C=O)OC(C)=O)[C@H](C)OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R)-3,4,5-triacetyloxy-6-oxohexan-2-yl] acetate?
The InChIKey is OPVYKVGCFWDTOI-PLVISXMQSA-N. The full InChI is InChI=1S/C14H20O9/c1-7(20-8(2)16)13(22-10(4)18)14(23-11(5)19)12(6-15)21-9(3)17/h6-7,12-14H,1-5H3/t7-,12-,13-,14-/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-3,4,5-triacetyloxy-6-oxohexan-2-yl] acetate?
[(2S,3S,4R,5R)-3,4,5-triacetyloxy-6-oxohexan-2-yl] acetate has a molecular weight of 332.31 g/mol, XLogP of -0.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3,4,5-triacetyloxy-6-oxohexan-2-yl] acetate is sourced from PubChem (CID 102509658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).