[(2R,3R,4R)-4-acetyloxy-2,3-dihydroxy-6-oxohexyl] acetate

C10H16O7 — CID 156613987

IUPAC[(2R,3R,4R)-4-acetyloxy-2,3-dihydroxy-6-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](O)[C@@H](O)[C@@H](CC=O)OC(C)=O
InChIInChI=1S/C10H16O7/c1-6(12)16-5-8(14)10(15)9(3-4-11)17-7(2)13/h4,8-10,14-15H,3,5H2,1-2H3/t8-,9-,10-/m1/s1
InChIKeyBYPTXUKSDKAPKO-OPRDCNLKSA-N
MW248.23 g/mol
LogP-1.21
Rot. Bonds7

About [(2R,3R,4R)-4-acetyloxy-2,3-dihydroxy-6-oxohexyl] acetate

[(2R,3R,4R)-4-acetyloxy-2,3-dihydroxy-6-oxohexyl] acetate (PubChem CID 156613987) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is [(2R,3R,4R)-4-acetyloxy-2,3-dihydroxy-6-oxohexyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-acetyloxy-2,3-dihydroxy-6-oxohexyl] acetate
PubChem CID156613987
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Name[(2R,3R,4R)-4-acetyloxy-2,3-dihydroxy-6-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](O)[C@@H](O)[C@@H](CC=O)OC(C)=O
InChIInChI=1S/C10H16O7/c1-6(12)16-5-8(14)10(15)9(3-4-11)17-7(2)13/h4,8-10,14-15H,3,5H2,1-2H3/t8-,9-,10-/m1/s1
InChIKeyBYPTXUKSDKAPKO-OPRDCNLKSA-N
XLogP-1.21
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-acetyloxy-2,3-dihydroxy-6-oxohexyl] acetate?
The IUPAC name of [(2R,3R,4R)-4-acetyloxy-2,3-dihydroxy-6-oxohexyl] acetate (CID 156613987) is [(2R,3R,4R)-4-acetyloxy-2,3-dihydroxy-6-oxohexyl] acetate.
What is the SMILES notation for [(2R,3R,4R)-4-acetyloxy-2,3-dihydroxy-6-oxohexyl] acetate?
The canonical SMILES for [(2R,3R,4R)-4-acetyloxy-2,3-dihydroxy-6-oxohexyl] acetate is CC(=O)OC[C@@H](O)[C@@H](O)[C@@H](CC=O)OC(C)=O.
What is the InChIKey of [(2R,3R,4R)-4-acetyloxy-2,3-dihydroxy-6-oxohexyl] acetate?
The InChIKey is BYPTXUKSDKAPKO-OPRDCNLKSA-N. The full InChI is InChI=1S/C10H16O7/c1-6(12)16-5-8(14)10(15)9(3-4-11)17-7(2)13/h4,8-10,14-15H,3,5H2,1-2H3/t8-,9-,10-/m1/s1.
What are the key properties of [(2R,3R,4R)-4-acetyloxy-2,3-dihydroxy-6-oxohexyl] acetate?
[(2R,3R,4R)-4-acetyloxy-2,3-dihydroxy-6-oxohexyl] acetate has a molecular weight of 248.23 g/mol, XLogP of -1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-acetyloxy-2,3-dihydroxy-6-oxohexyl] acetate is sourced from PubChem (CID 156613987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).